Wednesday, April 3, 2019
Dennis Rader: The BTK Killer
Dennis Rader The BTK exhaustinger whaleWhen you hear the wrangling SERIAL KILLER, you instantly think about with child(p) tour like Jeffrey Dahmer, Ed Gein, Ted Bundy, or Charles Manson. You dont think about a family valet with a wife and two children, county board member, President of the church folding council, or a Cub Scout leader. Dennis Rader possessed all of these cal supplantered attri furtheres. He also possessed a shabbiness secret. This secret had festered in him from an early age and grew as he got older. Dennis Rader had fantasies about connectage, control, and totally overrefinement which in the end led to murder. Raders reign of terror began in 1977 and ended with his capture in 2005 al roughly 30 eld subsequently. He labeled his dupes as projects.3 He hunted his prey in stages he draw as the circulate stage and stalking stage.3 He even called the likewisels employ for his trade his take a leak kit.3 Dennis Rader was a s tone cold killer who had no plans of stopping.The letters BTK stands for Bind, dun and Kill, which was Raders mode of operation and a name he gave to himself. Throughout the eld and in numerous communications with the law, he talked about his need for acknowledgment. In the 1990s BTK had disappe bed from sight when, without explanation, he re-emerged in 2004. This re-emergence was much than likely payable to his need for acknowledgment or public attention. In 2004, Rader started sending volumedeminal letters, clues, and photos to the authorities that led to his capture and arrest in 2005.In the first gearDennis Rader was born on March 9, 1945. His p bents were William and Dorothea Rader. His family moved to Wic take upa Kansas when Dennis was little. While growing up, Rader appeargond to be a normal child. He was a member of the Boy Scouts and a church early days group member. He attended Riverview Elementary School1 and was described as a student with withdrawn tendencies.1 Rader later admi tted that he highly-developed fantasies about bailage, control and torture from an early age, while silence in grade school.1 As he got older, he had fantasies about tying girls up and having his way with them.1 He also admitted to cleanup cats and dogs as a youth by hanging them.1 He began to improve the art of hiding his dark secret from everyone at an early age.1974-The Killing BeginsIt all started when a family of four, the Otero Family, was viciously and maliciously murdered in their foot on January 15th, 1974. These four murders, along with six separates, would leave the authorities, media, people of Wichita Kansas, and people around the world disoriented and in fear for the close 30 eld. A killer was on the swooning and Bind, Torture, Kill was his mode of operation.Joseph Sr., Julie, Joseph II, and Josephine Otero were the BTK Killers first victims. Their family consisted of the hus mint, wife, and 5 children. Only two of the children were murdered and they were the children that were home on the day of the murders. These murders occurred in the early sunup hours. Dennis Rader invaded their home at gunpoint and companionshiped everyone into a bedroom where he secure them up. He tried to kill Joseph Sr. first by putting a bag over his learning ability and pulling tight, precisely whatsoeverhow a hole was torn in the bag. He later went back and put a nonher bag over Joseph Sr. head and strangling him with a cord. Julie Otero was the second victim to be killed by Rader. He tried to kill Julie with his hands at first allay when that didnt work, he strangled her with a cord. Nine year old Joseph II was the ternion victim. Joseph was moved to another bedroom and suffocated with two bags placed on his head. The ordinal and final victim, on this day, was Josephine Otero. She was eleven years old. Rader took Josephine to the basement of their sign and hung her from the drainage pipe. Rader admitted to having sexual fantasies subsequentlyw ard she was hung.3 He masturbated on her legs and a pipe darling where she was hung. His deoxyribonucleic acid unexpended at the scene was later stoped to other killings.BTKs twenty percent victim was Katherine Bright. She was killed by Rader in April 1974 just four short months afterward the Oteros were murdered. She was 21 years old. Radar broke into her house and waited for her to come home alone he didnt expect for her companion (Kevin Bright) to be with her. He do her brother tie her up first, and then he tied her brother up in another room in the house. Kathryn put up a fight for her life and was eventually stabbed several quantifys by Rader. She later died in the hospital. Her brother escaped during Raders fight with Kathryn but was putz in the head while he fled. Kevin may be the lonesome(prenominal) soulfulness to see the sequent killer and live (although his description let off didnt help the police capture BTK in the 70s).1977-The Killing ContinuesIt had b een 3 years since the Otero family and Kathryn Bright was brutally murdered by the BTK Killer. His sixth victim was Shirley Vian Relford, 24. Rader admitted in court that Relfords murder was completely random.3 He actually planned on killing a particular person but when he went to blast on the door, no one answered. After continuing to troll the neighborhood, he knocked on one other door and got no response. He approached a little boy, watched what house the little boy went into and followed him. When he got inside the house, he put Shirleys three young children in the bathroom and then tied Shirley up and strangled her. He left his semen on some panties that were launch next to her body.December 1977, BTK struck again. This time his victim was Nancy torment, 25. She was victim number 7 and Rader labeled her as Project Fox Hunt5. He had apparently been watching Fox for a long time, stalking her. He would go by her house several times, rummage through her call box to find out wha t her name was, and stalked her at her job.3 On this iniquity in December, he went by her house and knocked on her door but when no one answered, he broke in. He waited in her house in the kitchen and when she got home, he told her he was going to rape her and tied her to the bed. Afterwards, he strangled her. He left semen on a nightdress that was found next to her body. Rader later described Foxs murder as the perfect hit6(pp. 53) be sustain he said that there was no interference in the killing.1985-Eight days LaterEight years after Nancy Fox was murdered, BTK was back on the scene and ready for his next victim. That victim was Marine manipulate, 53. Rader labeled her as Project Cookie.6(pp. 92) The sad part about this murder is that Hedge lived on the same street as Rader only six doors down to be exact. He broke into her house and waited for her. When she came home, she was not alone. She had a male consort with her so Rader hid out in the house and waited for her male frie nd to leave. at a time her male friend left, Rader strangled her in her bed with his bare hands. Hedge was the first victim where Rader moved the body from the house after killing them. He took her body to his churchs basement and posed it for photographs. Her body was later found in a ditch on the roadside.1986-Victim 9On folk 16, 1986, Vicki Wegerle became BTKs ninth victim. She was 28 years old. Rader utilise trickery to get in to Wegerles house. He posed as a telephone repair man3 with a uniform and a hard hat. He called his outfit for this murder his hit c great dealhes.3 When he got into her house, he pulled a gun on her and attacked her. She put up a fight for her life but he eventually overpowered her and strangled her with a nylon sock. He also posed her body for photographs as he had previously done to Hedge. It was later found out that Vicki was not late(prenominal) when Rader left her house he only thought she was dead. She later died when the paramedics couldnt fu rbish up her.1991-Final Victim-5 years laterBTKs last and final victim was Delores Davis, who was murdered on January 19, 1991. She was 62 years old. By this time, a decade had passed since BTK began his killing spree. Rader had previously cased the place before3 and this time she was in the house. It appears as though Rader had gotten lazy by the 10th murder because he threw a concrete cinder block through Daviss patio blur door and bombarded his way into her house. He made no attempt to c erstwhileal the noise that the shattering glass made. He pretended to be a wanted wicked and eventually strangled Davis. She was the second victim that Rader had moved from the location of the murder. Her body was dumped down the stairs a bridge. She too was posed and photographed after being killed. Raders mask was left by her face.The InvestigationThe BTK investigation began in the mid 1970s, spanned the length of 30 years, and concluded with the arrest and conviction of Dennis Rader in 20 05. In the early 1980s, the Wichita patrol Chief created a secret task force6(pp.86) of special investigators to work on the BTK case. They were the team that hunted BTK. This team was called the Ghostbusters.6(pp. 85) at that place were tons of calls and tips throughout the BTK investigation. Investigators came up with lists to eliminate and compare suspects. They put together a list with tens of thousands of names 6 (pp.88) This list included men who went to the local college, men who worked with whatever of the victims, men who were between 21 and 35 years of age in 1974 and lived in the county6(pp. 88), and well-nighly men with any kind of sex/torture/perverse/stalking behavior on their criminal record. Several of the detectives went door-to-door to most of these suspects houses and asked outright if they would submit to DNA testing. Suspects who were unwillingly to be tried were placed under surveillance. In the Otero murders, police interviewed more than 1500 people6(pp . 31) to no avail. legal philosophy originally thought that organized crime families or drugs may take for been involved in the family murders. Some police didnt want to accept the situation that a serial killer may expect been on the loose or that there were similarities in the Otero and Bright killings. It wasnt until BTK starting sending the police clues about the murders that they put it all together and realized that a serial killer was on the loose. Three of the victims worked at the same location Colemans. nonetheless when Kathryns brother Kevin (who survived the attack) gave the police a description of his attacker, they never caught him. Even with all of the man hours and leg work put into the investigation, BTK was not caught back then. From 1991 until 2004, when BTK resumed communication with the police, the trail for the serial killer had gone completely cold.Search and cause Warrants and SubpoenasThere were several search and arrest warrants issued in the BTK case in the later years. In the beginning, there was mostly list compiling and DNA tests done to eliminate suspects but no definite leads as to who BTK was. There were too many suspects and police kept hitting dead ends. In December 2004, the telecasting station KSN fielded that Roger Valadez had been arrested in connection with the BTK killings. The report was establish on an anonymous tip that was in surgical. Mr. Valadez was arrested early that morning on charges of criminal trespassing and housing code violations12 but it was somehow leaked that he was a suspect in the BTK murders. A search warrant was penalise on his home. He was cleared by DNA tests of any criminal activity related to the BTK killer.6(pp. 227) Valadez later sued the television station and won. In 2005, police obtained a warrant for the medical records of Raders daughter (Kerri Rader) which was a familial impact with semen collected at an earlier crime scene.13 His daughters DNA match and other evidence that pol ice had accumulated while surveilling Rader gave them probable cause for a search warrant. Raders home, vehicle, church and office were also searched for evidence after the warrant was executed. Also, a search warrant for Raders DNA was executed after he was arrested. He was cheek swabbed while in police custody. quadruplet swabs were taken two were immediately sent to the county forensic lab and the other two went to the forensic lab in Topeka, Kansas. 6(pp. 269)InterviewsRader was interviewed by the police in 2005. He talked in the third person as though Dennis Rader was individual else. He ducked questions for many hours. Rader gave away nothing during his interview. He spoke to the detectives as equals, noting that he too was in law enforcement.6InterrogationsIn September 1986, send Wegerle was interrogated by the police and suspected of killing his wife Vicki Wegerle. He was granted up two lie sensing element tests and he failed both.6(pp. 102) He was interrogated for hou rs and asked a helping of probing questions about his and his wifes relationship. Wegerle told the police that on his way home from work, he saw his own car ride right by him and he saw someone else driving it but he didnt think anything of it at the time.16 They mainly wondered how he sat in the house for forty-five legal proceeding before he found her body.6(pp. 101) The police did not believe elevation ab initio but later contributed him failing both lie detector tests to the stress of a grieving husrotary.Dennis Rader was interrogated by FBI profiler Bob Morton and Wichita Police Lt. visual sense Landwehr shortly after his arrest in 2005. He was arrested on February 25, 2005 as a suspect in the BTK killings. He was formally charged with the murders on February 28, 2005.9 It was during this interrogation that Dennis Rader confessed to being the BTK killer. His 16 hour confession was given in full and of his own reposition will and recorded on over 20 DVDs.9 Rader knew that he was going to kill again and he told the officers who interrogated him this. He was already in the process of stalking his next victim when he was arrested.Seizure and Analysis of Forensic EvidenceThere was a ton of evidence and more than enough to get a conviction once BTK was captured. Due to his sexual perversion, he left semen at most of the locations of his killings. Although BTK wasnt caught until 3 decades later, the case was never closed and police had evidence stored from all of the crime scenes. Rader stayed in contact with police through the years twit them and sending them clues that would later be used to catch and convict him. For example, Rader was so pleased with himself after he killed Nancy Fox that he called the police the next morning to gloat about it. He spoke 15 words during a three-second span of a seven second recording. The audio tone of voice of the call, taped at a slow speed, so was poor it was not released to the public until August 1979. The tape w as sent to the Washington DC, FBI laboratory but it was too brief and distorted by background noise to falsify a equation voiceprint.5 This tape was kept as evidence and more than likely presented during Raders trial. Semen was found on or near the bodies of his victims Josephine Otero, Shirley Vian and Nancy Fox all of the semen was matched to Rader. Also, DNA obtained from fingernail scrapings of Vicki Wegerles left hand matched Raders DNA, eliminating any head that he was her murderer.High tech forensic computer detection was used to get evidence off of the disk Rader mailed to a Wichita television station in February 2005. This is how Rader was caught. Using this high tech computer, residual discipline left over on the disk identified the last person who had used the disk someone named Dennis. It was also learned that the disk had been used on computers registered to two local organizations, Christ Lutheran Church and commonality City Library. An internet search on the chur chs name provided the name of the congregations chairman Dennis Rader.14SummaryIts sad to say that if he had maintained his silence after his last murder in 1991, BTK would still be a free man today, writing citations and catching dogs for the city of Park City. He belike would contrive never been caught. But his ego was way too big for his own good, and he just had to let everyone know he was still at large. He wanted to taunt the police with the fact that BTK was still on the loose after 3 decades. His cockiness led to his downfall. Had these murders occurred today, I believe that he would fork over been caught before he got the chance to kill ten people. Today, we cave in much more advanced technologies than investigators had in the 70s and shipway to gets results faster. Rader left entirely too many clues and had entirely way too much correspondence with the police over the years for them to not have caught him long ago. Some of his murders were way too sloppy and although he had a college education, he didnt appear to be intelligent enough to outsmart 3 decades expenditure of police investigators. That is probably the reason why as soon as he re-emerged in 2004, he was caught. Although he planned to kill others, that same year, he never got the chance.Dennis Rader pled guilty to 10 counts of first leg murder and was found guilty and sentenced on August 18, 2005. He was sentenced to 10 consecutive life terms, which require a minimum of 175 years without a chance of parole. Because Kansas had no death penalty at the time the murders were committed, life imprisonment was the maximum penalty allowed by law. His earliest realistic release date is February 26, 2180. Rader, 60, will spend the rest of his life at the maximum-security El Dorado Correctional Facility near Wichita. Other cold cases in Kansas were reopened to see if Raders DNA matched crime scenes, but Raders confession was limited to the 10 known victims and police and prosecutors do not b elieve there were any more victims because of the extensive records and memorabilia he kept on severally of his victims.9During Raders sentencing hearing, the families of the victims were given the chance to give victim impact statements describing how the murders have erected and continues to effect their lives. The families got a chance to speak on behalf of their loved ones who are no longer here because of BTK.C, Si, Ge narcotized (6,3) Chiral BNNTs A Computational bringC, Si, Ge Doped (6,3) Chiral BNNTs A Computational StudyThe C, Si, Ge Doped (6,3) Chiral BNNTs A Computational StudyMohammad Reza Zardoost a,*, Behnam Dehbandib , Marjan DehbandibAbstract Electronic social organization properties including bond lengths, bond angles, dipole antenna consequences (), energies, band gaps, thermonuclear magnetic resonance parameters of the isotropic and anisotropic chemical shielding parameters for the sites of various divisions were metric using density functional suppo sition for C , Si , Ge drug (6,3) Chiral BNNTs. The calculations indicated that average bond lengths were as Ge-N Si-N C-N and Ge-B Si-B C-B. The dipole moments for C, Si, and Ge do drugs (6, 3) Chiral BNNTs structures show fairly large changes with respectfulness to the autochthonic nonplus.Keywords nuclear magnetic resonance, Nanotube, DFT, Dipole moment1. IntroductionSince the early times that cytosine nanotube (CNT) was discovered by Iijima 1, the physical, chemical and structural properties and applications of this material have been investigated extensively 24. The properties of CNTs are mostly dependent on the tubular diameter, narcotized atoms in the structure and chirality, which make their synthesis for the specific purposes difficult. A lot of studies have been done in the investigation of stable structures of non- light speed based nanotubes, among them type B-nitride nanotubes (BNNTs) have a great importance 5. The stable tubular structure of BNNT was init ially found by calculations 6 and later was successfully synthe surfaced 7. After this time, a large growing number of experimental and theoretical studies, specifically ab initio calculations on carbon-, te- and germanium substituted BN nanotubes have been performed on the electronic structures of the BNNTs 811. The results show that C, Si and Ge replacements can induce spontaneous magnetization with different overrefinement in the nanotube 12.At the present time, nuclear magnetic resonance (NMR) spectroscopy 13-14 is the best technique to select the electronic structure properties of materials. Doping of Chiral BNNTs by C, Si, Ge atoms changes their properties and so the interactions of the nanotube and foreign atoms or molecules. (see Fig. 1). In this work we canvass the electronic structure properties, including bond lengths, bond angles, dipole moments (), energies, band gaps, and NMR parameters in the C, Si, Ge doped Chiral BNNTs structures.a b c d e f g2. Computational r ulesAll calculations were performed using Gaussian 98 computational package 15 with density functional theory (DFT) method using Beckes three-parameter hybrid exchange functions with the correlation functions of Lee, Yang, Parr (B3LYP) 16,17 using 6-31G (d) tooshie set 18. Previously it has been found that the calculated NMR parameters at the B3LYP and B3PW91 levels have a good agreement with the experiment 19. It is shown that B3LYP gives reasonable and even accurate band gap values for nanotubes 19 so this function is chosen for band gap calculations.In the present study, we considered a primordial (6,3) chiral BNNTs of diameter 6.6 and 10.1 length. This BNNT amaze consists of 42 Boron, 42 Nitrogen and 18 hydrogens (B42N42H18) B and N sites of this BNNT are doped by C, Si, Ge (see Fig. 1).We have seven models, namely pristine (Fig. 1a), or with a B or N atom doped by C, i.e., the B-C-B or N-C-N model (Fig. 1b, c), doped by a Si atom, i.e., the B-Si-B or N-Si-N model (Fig. 1d, e), doped by a Ge atom, i.e., the B-Ge-B or N-Ge-N model (Fig. 1f, g). We investigated the influence of the C, Si, and Ge doping on the properties of the (6,3) Chiral BNNTs. The hydrogenated models of the pristine (6,3) Chiral BNNTs and the three atoms doped models of BNNTs consisted of 102 atoms with formulas of B42N42H18 (pristine), CB41N42H18 and CB42N41H18 (B-C-B or N-C-N model), SiB41N42H18 and SiB42N41H18 (B-Si-B or N-Si-N model), GeB41N42H18 and GeB42N41H18 (B-Ge-B or N-Ge-N model). The calculated CS tensors in the mind axis system (PAS) with the order of 33 22 11 20 for C, Si, and Ge doping for the investigated models of the (6,3) Chiral BNNTs were veered into measurable NMR parameters (isotropic chemical shielding (CSI) and anisotropic chemical shielding (CSA) parameters) using Eqs. (1) and (2) 23, summarized in confuses 3-6.CSI(ppm)= (11+ 22+ 33) (1)CSA(ppm)= 33(11+ 22) (2)For NQR parameters, computational calculations do not directly detect experimentally measurable NQR parameters, nuclear quadrupole coupling constant (CQ), and a residual parameter (). Therefore, Eqns. (3) and (4) are used to convert the calculated EFG (electric field gradient) tensors in the principal axis system (PAS) with the order of qzz qyy qxx to their proportional experimental parameters CQ is the interaction energy of nuclear electric quadrupole moment () with the EFG tensors at the sites of quadrupole nuclei (Nuclei with nuclear spin angular momentum great than 1/2), but the asymmetry parameter () is a measure of the EFG tensors, which describes the deviation from tubular symmetry at the sites of quadrupole nuclei. The standard Q value (Q (11B) = 40.59 mb) reported by Pyykk 21 is used in Eq. (3). The NQR parameters of 11B nuclei for the investigated models of the (6,3) BNNTs are summarized in display board 7. (3) (4)3. Results and discussion3.1. Structures of the (6,3) Chiral BNNTsThe structural properties consisting of the B-N bond lengths, bond angles, dipole mo ments (), energies, and band gaps for the investigated models of the (6,3) Chiral BNNTs are given in give in 1 and Table 2. R1, R2, and R3 are B-X-B and N-X-N bond lengths (doped atom and its neighbors). , , and are B-X-B and N-X-N angles. There are Six forms of C, Si, Ge doped Chiral BNNTs for the (6,3) Chiral model.These calculations indicated that the average of the (X = C, Si, Ge) bond lengths of the B-X-B and N-X-N models is bigger than those the pristine models. The reason seems to be increasing of atomic radius going from carbon to Ge.The bond angles produce some structural deformations that are responsible for deformation in structure by changing the doped atom size respect to carbon. For the B-X-B and N-X-N (X = C, Si, Ge) models, the diameter values are larger than those the pristine models. It has worth to be noted that the meaningful changes of geometries are just for those atoms placed in the warm neighborhood of X atom and those of other atoms almost remained uncha nged.3.2. skill band structure and density of statesTable2. Energy, LUMO, HOMO, LUMO-HOMO gap, dipole moment , and electronegativity () of the canvas structures at B3LYP/6-31G(d).The total densities of states (DOS) of these tubes are presented in Fig. 2. As can be seen from Fig. 2, the calculated HOMO-LUMO gap (band gap) of the (6,3) Chiral BNNTs is 6.2 (eV) and the calculated band gaps of the C , Si , Ge doped models molecular orbitals are 3.5,5.8 , 5.0 , 5.0 , 5.5 and 5.0 (eV) respectively (See Table 2). Doping of C, Si, and Ge in these tubes causes significant changes in the gaps of the DOS plots. In comparison with the pristine model, the band gaps of these models are reduced that increase their galvanic conductance. These results indicated that the doping of C, Si, Ge atom by B, N atoms B-X-B and N-X-N model (X=C, Si, Ge) has more influence on the band gap of the Chiral BNNTs (see Table 2). By increasing atomic number and size polarizability increases that enhances dipole mo ment. Dipole moments () of the C, Si, Ge doped Chiral BNNTs structures (Fig. 1) indicate about changes with respect to the pristine model.3.3. NMR parameters of the (6,3) Chiral BNNTsThe NMR parameters for the investigated models of the (6,3) Chiral BNNTs are tabulated in Table 3, 4, 5 and Table 6. In the pristine model of the (6,3) Chiral BNNTs, there are 42 B atoms and 42 N atoms in the considered model and the NMR parameters are separated into five layers and six Columns, which means that the CS parameters for the atoms of each layer and Column have equivalent chemical environment and electrostatic properties. In Fig. 1b,c,d,e ,f,g the B and N atoms has been replaced by the C, Si, Ge atoms.Table 3 Isotropic shielding parameters of the studied structures at B3LYP/6-31G(d) The calculated results in Table 3 indicate that doping C, Si, and Ge slightly changes the NMR parameters of the various B and N atoms in (Fig.1bg) of the Si, Ge, C doped(6,3) Chiral SWBNNTs except for the N25 a nd N27 atoms for which the changes are significant. Because among the atoms of (Fig.1be) BX model (X= C, Si, Ge), the N25 and N27 atoms are the nearest neighbors of the C, Si, and Ge atoms therefrom, both the CSI and CSA parameters show the most significant changes due to the C, Si, Ge doping. Also, changes in the CSI parameters of the N10 and N12 atoms, which are the next nearest neighbors of the C, Si, Ge atoms, are also notable. There are differences between the properties of the electronic structures of C, Si, Ge atoms.Comparison of the calculated NMR parameters in (Fig. 1bg) indicates that the properties of the electronic structure of the Ge doped (6,3) Chiral SWBNNTs are more influenced than those of the SiN model, where the N atom is doped by the Si atom. We studied the electronic energies of the models. The changes in the NMR parameter due to the C, Si, and Ge doping are more significant for the NSi, NGe, N-C models with the pristine model.3.2. NQR parametersThe 11B NQR par ameters (Q and CQ) in the geometrically optimized SWBNNT models were calculated from the EFG tensors. The results are tabulated in Table 7. A quick look at the results reveals that the calculated NQR parameters are not similar for various nuclei therefore, the electrostatic environment of BNNT is not equivalent in length in all BNNT models. Since, in line of reasoning with CNTs, the ends of BNNTs are different, the NQR values decrease from each end to the opposite end of the chiral model. It was proved before that the end nuclei in the SW-BNNTs are crucial to their crop and also field emission properties 22, 23. Since no experimental NQR data for BNNTs are available in the literature, the tables do not include any extension service experimental data for the calculated results. B17 and B46 in all models have the largest CQ that states greater orientation of the EFG tensor eigenvalues along the z-axis of the electronic distribution at the sites of the 11B17 and 11B46 nuclei. The el ectrostatic environments of atom B17 and B46 are stronger than in the other layers along the length of the tube. The largest change in CQ is due to B46, located in the layer of doped atoms, because doping changes the geometrical parameters and hence the electronic behavior of atoms.Table 8 The 11B NQR parametersThe highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in the pristine, and CX (X=B, N) models are plotted in Fig. 3. For the pristine model, HOMO and LUMO are uniformly distributed throughout the BN bonds, whereas, in the CX model (X=B, N) models, HOMO and LUMO are highly localized at the doped regions. (see Fig. 3) In comparison with the pristine model, band gaps of the C, Si, and Ge doped models increase their electrical conductance.ConclusionWe studied the electronic structure properties including bond lengths, bond angles, dipole moments (), energies, band gaps, the NMR parameter of the six C, Si, Ge doped SWBNNTs models by means of DFT calculations. The calculated results indicated that the average Ge-B bond lengths of the Ge-N model are larger than those the pristine and the CB, CN, SiB, Si-N and Ge-B models GeNSiNGeBSiBCNPureC-B.The values of dipole moments () of the six C, Si, Ge doped SWBNNTs are GeN SiN GeB CN Pure SiB C-B. In comparison with the pristine model, the band gaps of the six C, Si, Ge doped models are reduced and their electrical conductance increased as CB SiB = SiN = GeN GeB C-N. The NMR values for the B and N atoms directly bound to the C, Si, and Ge in the C, Si, and Ge doped models are significantly changed. Comparison of the calculated NMR parameters in the XB and X-N (X=C, Si, Ge) models shows that the properties of the electronic structure of the X-B doped (6,3) Chiral SWBNNTs are more influenced than XN model in Fig. 1bg. The electronic sites of the B and N atoms in X-N model have greater effects than X-B model in Fig. 1 in the C, Ge, and Si doping processes.References1S. Iiji ma, Single-shell carbon nanotubes of 1-nm diameter, Nature 354 (1991) 56.2H. Terrones, F. Lopez-Urias, E. Muooz-Sandoval, J.A. Rodriguez-Manzo, A. Zamudio, A.L. Elias, M. Terrones, Magnetization of carbon-doped MgO nanotube, Solid allege Sci. 8 (2006) 303.3F. Moreau, R. Langlet, P.h. Lambin, P.P. Kuzhir, D.S. Bychanok, S.A. Maksimenko, Dielectric properties of a novel high absorbing onion-like-carbon based polymer composite, Solid State Sci. 11 (2009) 1752.4R. Joshi, J. Engstler, P. Haridoss, J.J. Schneider, Formation of carbon nanotubes from a silicon carbide/carbon composite,Solid State Sci. 11 (2009) 422.5A. Loiseau, F. Willaime, N. Demoncy, N. Schramcheko, G. Hug, C. Colliex, H. Pascard, Mathematical modeling for the simulation of expectant metal ions, Carbon 36 (1998) 743.6X. Blase, A. Rubio, S.G. Louie, M.L. Cohen, Stability and band gap industry of boron-nitride nanotubes, Eur. Phys. Lett. 28(1994) 335.7N.G. Chopra, R.J. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S.G. Lo uie, A. Zettl, Boron-nitride nanotubes, Science 269 (1995) 966.8L. Guo, R.N. Singh, Catalytic growth of boron nitride nanotubes using gas precursors, Physica E 41 (2009) 448.9B. Fakrach, A. Rahmani, H. Chadli, K. Sbai, J.-L. Sauvajol, Raman spectrum of single-walled boron nitride nanotube, Physica E 41 (2009) 1800.10M. Mirzaei, An electronic structure study of O-terminated zigzag BN nanotubes, Physica E 41 (2009) 883.11M. Giahi, M. Mirzaei, Computational NQR study of a boron nitride nanocone, Z. Naturforsch. A 64 (2009) 251.12J. Wu, W. Zhang, Chem. Phys. Lett. 457 (2008) 169.13R. R. Zope, B.I. Dunlap, Phys. Rev. B. 72 (2005) 45439-6.14F.A. Bovey, Nuclear Magnetic Resonance Spectroscopy, pedantic Press, San Diego, 1988.15M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheese- man, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cam mi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W.Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Gaussian, Inc., Pittsburgh, PA, 1998.16A.D. Becke, J. Chem. Phys. 98 (1993) 5648-5652.17C. Lee, W. Yang, R. G. Parr, Phys. Rev. B. 37 (1988) 785.18G. A. Petersson and M. A. Al-Laham, J. Chem. Phys. 94, 6081 (1991).19M. Mirzaei, N.L. Hadipour, J Phys Chem A. 110 (2006) 4833-4838.20Y. Matsuda, J. Tahir-Kheli and W. A. Goddard, The journal of Physical Chemistry letters 1 (2010) 2946.21R.S.Drago,Physical Methods for Chemists,second ed. ,Saunders College, Florida, 1992.21P. Pyykk , Mol. Phys. 99 (2001) 1617.22 S. Hou, Z. Shen, J. Zhang, X. Zhao, Z. Xue, Chem. Phys. Lett. 393 (2004) 179.23 E. Bengu, L.D. Marks, Phys. Rev. Lett. 86 (2001) 2385.
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