Abstract
A density functional theory study is carried out to investigate the geometries and electronic structure of pristine and carbon-doped (8, 0) single-walled boron nitride nanotubes (BNNTs). In order to understand the effect of impurities or doping on (8, 0) single-walled BNNT, we simulated C-doping in six different ways. Geometry optimizations reveal that in the considered models, B–N bond lengths are not significantly influenced by C-doping. Based on the quantum theory of atoms in molecules analysis, charge density accumulation for axial B–N bond critical points (BCPs) of pristine BNNT is slightly larger than zigzag ones. However, due to C-doping at the B- or N-tips, the evaluated electron density tends to decrease slightly at both axial and zigzag B–N BCPs. Besides, results indicate that influence of C-doping on properties of the (8, 0) BNNT could be also detected by values of chemical shielding isotropy (σ iso) and anisotropy (Δσ).
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References
Zhi C, Bando Y, Tang C, Golberg D (2010) Boron nitride nanotubes. Mater Sci Eng 70:92–111
Akdim B, Pachter R, Duan X, Adams WW (2003) Comparative theoretical study of single-wall carbon and boron-nitride nanotubes. Phys Rev B 67:245404
Won CY, Aluru NR (2008) Water phase transition induced by a Stone–Wales defect in a boron nitride nanotube. J Am Chem Soc 130:13649–13652
Han WQ, Zettl A (2003) Functionalized boron nitride nanotubes with a stannic oxide coating: a novel chemical route to full coverage. J Am Chem Soc 125:2062–2063
Xie SY, Wang W, Fernando KAS, Wang X, Lin Y, Sun YP (2005) Solubilization of boron nitride nanotubes. Chem Commun 29:3670–3672
Mpourmpakis G, Froudakis GE (2007) Why boron nitride nanotubes are preferable to carbon nanotubes for hydrogen storage?: an ab initio theoretical study. Catal Today 120:341–345
Schmidt TM, Baierle RJ, Piquini P, Fazzio A (2003) Theoretical study of native defects in BN nanotubes. Phys Rev B 67:113407
Beheshtian J, Behzadi H, Esrafili MD, Shirvani BB, Hadipour NL (2011) A computational study of water adsorption on boron nitride nanotube. Struct Chem 21:903–908
Chropra NG, Luyken RJ, Cherrey K, Crespi VH, Cohen ML, Louie SG, Zettl A (1995) Boron nitride nanotubes. Science 269:966–967
Goldberg D, Bando Y, Han W, Kurashima K, Sato T (1999) Single-walled B-doped carbon, B/N-doped carbon and BN nanotubes synthesized from single-walled carbon nanotubes through a substitution reaction. Chem Phys Lett 308:337–342
Rubio A, Corkill JL, Cohen ML (1994) Theory of graphitic boron nitride nanotubes. Phys Rev B 49:5081–5084
Blase X, Rubio A, Louie SG, Cohen ML (1994) Stability and band gap constancy of boron nitride nanotubes. Europhys Lett 28:335–340
Hamada N, Sawada S, Oshiyama A (1992) New one-dimensional conductors: graphitic microtubules. Phys Rev Lett 68:1579–1581
Saito R, Fujita M, Dresselhaus G, Dresselhaus MS (1992) Electronic structure of chiral graphene tubules. Appl Phys Lett 60:2204–2206
Radosavljevic M, Appenzeller J, Derycke V, Martel R, Avouris P, Loiseau A, Cochon JL, Pigache D (2003) Electrical properties and transport in boron nitride nanotubes. Appl Phys Lett 82:4131–4133
Tang C, Bando Y, Huang Y, Yue S, Gu C, Xu F, Golberg D (2005) Fluorination and electrical conductivity of BN nanotubes. J Am Chem Soc 127:6552–6553
Wu RQ, Liu L, Peng GW, Feng YP (2005) Magnetism in BN nanotubes induced by carbon doping. Appl Phys Lett 86:122510–122512
Baierle RJ, Piquini P, Schmidt TM, Fazzio A (2006) Hydrogen adsorption on carbon-doped boron nitride nanotube. J Phys Chem B 110:21184–21188
Jhi SH, Kwon YK (2004) Hydrogen adsorption on boron nitride nanotubes: a path to room-temperature hydrogen storage. Phys Rev B 69:245407–245410
Venkataramanan NS, Belosludov RV, Sahara R, Mizuseki H, Kawazoe Y (2010) Theoretical investigation on the alkali–metal doped BN fullerene as a material for hydrogen storage. Chem Phys 377:54–59
Durgun E, Jang YR, Ciraci S (2007) Hydrogen storage capacity of Tidoped boron–nitride and B/Be-substituted carbon nanotubes. Phys Rev B 76:073413–073414
Cho JH, Yang SJ, Lee K, Park CR (2011) Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and grapheme. Int J Hydrogen Energy 36:12286–12295
Pokropivnyi VV (2002) Powder Metallurgy Metal Ceram. 41:123–135
Liu J, Czrew R, Carroll DL (2005) Large-scale synthesis of highly aligned nitrogen doped carbon nanotubes by injection chemical vapor deposition methods. J Mater Res 20:538–543
Terrones M, Romo-Herrera JM, Cruz-Silva E, López-Urías F, Munoz-Sandoval E, Velázquez-Salazar JJ, Terrones H, Bando Y, Golberg D (2007) Mater Today 53:30–38
Zhao JX, Tian Y, Dai BO (2005) A theoretical study on the conductivity of carbon doped BNNT. J Chin Chem Soc 52:395–398
Kahaly MU, Waghmare UV (2008) Contrast in the electronic and magnetic properties of doped carbon and boron nitride nanotubes: a first-principles study. J Phys Chem C 112:3464–3472
Mirzaei M, Nouri A (2010) The Al-doped BN nanotubes: a DFT study. J Mol Struct: THEOCHEM 942:83–87
Mirzaei M, Hadipour NL, Abolhassani MA (2007) Influence of C-doping on the B-11 and N-14 quadrupole coupling constants in boron-nitride nanotubes: a DFT study. Z Naturforsch 62a:56–60
Bader RFW (1990) Atoms in molecules-a quantum theory. Oxford University Press, New York
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (2003) Gaussian Inc., Pittsburgh PA
Becke AD (1988) Density-functional exchange–energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100
Lee C, Yang W, Parr RG (1988) Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–789
Zhao J, Ding Y (2009) The effects of O2 and H2O adsorbates on field-emission properties of an (8, 0) boron nitride nanotube: a density functional theory study. Nanotechnology 20:085704–085709
Biegler-Konig F, Schonbohm J, Bayles D (2001) AIM 2000. J Comput Chem 22:545–559
Popelier P (2000) Atoms in molecules, an introduction. Prentice-Hall, Englewood Cliffs, NJ
Duer MJ (2002) Solid state NMR spectroscopy. Blackwell Science Ltd., London, p 2002
Erkoç S (2003) Structural and electronic properties of single-wall BN nanotubes. J Mol Struct: THEOCHEM 542(2003):89–93
Arenal R, Stéphan O, Kociak MD, Taverna AL, Colliex C (2005) Electron energy loss spectroscopy measurement of the optical gaps on individual boron nitride single-walled and multiwalled nanotubes. Phys Rev Lett 95:127601–127604
Rashidi-Ranjbar P, Sadjadi A, Shafiee GH, Foroutan-Nejad C (2008) Application of quantum theory of atoms in molecules on small single wall (6, 0) zigzag carbon clusters. Part I: topological analysis of electron density, structure and bonding. J Mol Struct: THEOCHEM 856:79–87
Rozas I, Alkorta I, Elguero J (2000) Behaviour of ylides containing N, O and C atoms as hydrogen bond acceptors. J Am Chem Soc 122:11154–11161
Nouri A, Mirzaei M (2009) DFT calculations of B-11 and N-15 NMR parameters in BN nanocone. J Mol Struct: THEOCHEM 913:207–209
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Esrafili, M.D., Behzadi, H. A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube. Struct Chem 24, 573–581 (2013). https://doi.org/10.1007/s11224-012-0110-3
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DOI: https://doi.org/10.1007/s11224-012-0110-3