Theoretical explorations on BN-doped armchair single-walled carbon nanotubes
作者： Chong Zhang , Ruifang Li , Dongju Zhang , Zhenfeng Shang , Guichang Wang
DOI: 10.1016/J.THEOCHEM.2005.12.002
关键词: Carbon nanotube 、 Electron excitation 、 Chemistry 、 Computational chemistry 、 Heteroatom 、 Crystallography 、 Doping 、 Redox 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Abstract The geometries and stabilities of mono-BN doped (5,5) armchair single-walled carbon nanotube (ASWCNT) isomers for a smaller C 50 H 20 model are first investigated by both AM1 HF/4-31G methods. calculations suggest that the two methods obtain similar results, demonstrating method is reliable in calculating properties BN-doped ASWCNT isomers. Then, equilibrium structures relative mono-, di-, tri-BN larger (C 110 ) further studied based on level. For ASWCNT, thermodynamic its general decrease with separation between heteroatoms, isomer neighbored B N atoms most stable one. di- or isomers, N–N B–B bonds should be avoided B–N–B–N B–N–B–N–B–N chain same hexagon BN-doping generally enhances redox electron excitation compared their host tube, increase diameter enlargement whole.
elsevier.com
sci-hub.se 参考文章(17)
Xia Yang, Guichang Wang, Zhenfeng Shang, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, A systematic investigation on the molecular behaviors of boron- or nitrogen-doped C40 cluster Physical Chemistry Chemical Physics. ,vol. 4, pp. 2546- 2553 ,(2002) , 10.1039/B111443C
D. M. Teter, R. J. Hemley, Low compressibility carbon nitrides Science. ,vol. 271, pp. 53- 55 ,(1996) , 10.1126/SCIENCE.271.5245.53
W Mickelson, S Aloni, Wei-Qiang Han, John Cumings, A Zettl, Packing C60 in boron nitride nanotubes. Science. ,vol. 300, pp. 467- 469 ,(2003) , 10.1126/SCIENCE.1082346
Z Chen, K Ma, Y Pan, X Zhao, A Tang, Theoretical studies on the BN substituted fullerenes C70−2x(BN)x (x=1–3)—isoelectronic equivalents of C70 Journal of Molecular Structure-theochem. ,vol. 490, pp. 61- 68 ,(1999) , 10.1016/S0166-1280(99)00088-3
Zhongfang Chen, Keqin Ma, Hongxi Zhao, Yinming Pan, Xuezhuang Zhao, Auchin Tang, Jikang Feng, SEMI-EMPIRICAL CALCULATIONS ON THE BN SUBSTITUTED FULLERENES C60-2X(BN)X (X = 1-3) : ISOELECTRONIC EQUIVALENTS OF C60 Journal of Molecular Structure-theochem. ,vol. 466, pp. 127- 135 ,(1999) , 10.1016/S0166-1280(98)00367-4
Wei-Qiang Han, John Cumings, Xiaosheng Huang, Keith Bradley, Alex Zettl, Synthesis of aligned BxCyNz nanotubes by a substitution-reaction route Chemical Physics Letters. ,vol. 346, pp. 368- 372 ,(2001) , 10.1016/S0009-2614(01)00993-9
Ruifang Li, Zhenfeng Shang, Guichang Wang, Yinming Pan, Xuezhuang Zhao, Theoretical investigation on the hydrogenation of armchair single-walled carbon nanotubes Journal of Molecular Structure: THEOCHEM. ,vol. 635, pp. 203- 210 ,(2003) , 10.1016/S0166-1280(03)00422-6
Xin Lu, Feng Tian, Qianer Zhang, The 2+1 cycloadditions of dichlorocarbene, silylene, germylene, and oxycarbonylnitrene onto the sidewall of armchair (5,5) single-wall carbon nanotube Journal of Physical Chemistry B. ,vol. 107, pp. 8388- 8391 ,(2003) , 10.1021/JP034820K
Zhen Zhou, Xueping Gao, Jie Yan, Deying Song, Masahiko Morinaga, A first-principles study of lithium absorption in boron- or nitrogen-doped single-walled carbon nanotubes Carbon. ,vol. 42, pp. 2677- 2682 ,(2004) , 10.1016/J.CARBON.2004.06.019
R. Saito, M. Fujita, G. Dresselhaus, M. S Dresselhaus, Electronic structure of chiral graphene tubules Applied Physics Letters. ,vol. 60, pp. 2204- 2206 ,(1992) , 10.1063/1.107080