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The structural and electronic properties of β-SiC/(15, 0) carbon nanotube (CNT) and β-SiC/(16, 0)CNT core-shell structure are studied by using first-principles method based on the density functional theory. The results show that the two heterostructures are metallic. Their metallic properties are contributed by the atoms from the CNTs and the surface of SiC nanowires. The metallic property of the SiC nanowire is determined by its structure. However, the fact that the metallic (15, 0) and semiconducting (16, 0) CNTs both show the metallic properties after filling the SiC nanowires, is due to not the deformation of CNTs, but the charge transfer between CNTs and SiC nanowires.
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Keywords:
- core-shell structure /
- electronic structure /
- first-principles
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[1] Iijima S 1991 Nature 354 56
[2] De heer W A, Chatelain A, Ugarte D 1995 Science 270 1179
[3] Frank S, Poncharal P, Wang Z L 1998 Science 280 1744
[4] Dillon A C, Jonen K M, Bekkedahl T A 1997 Nature 386 377
[5] Zhu X H, Zhang H B, Yang D Y, Wang Z G, Zu X T 2010 Acta Phys. Sin. 59 7961 (in Chinese) [朱兴华, 张海波, 杨定宇, 王治国, 祖小涛 2010 59 7961]
[6] Guerret C, Le Bouar Y, Loseau A 1994 Nature 372 761
[7] Xiang Y P, Peter K, Johannes P 2005 Phys. Rev. B 72 245320
[8] Liu Z, Bando Y, Mitome M, Zhan J 2004 Phys. Rev. Lett. 93 095504-1
[9] Bechelany M, Brioude A, Bernard S, Cornu D, Miele P 2011 Cryst. Growth Des. 11 1891
[10] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[11] Blöchl P E 1994 Phys. Rev. B 50 117953
[12] Perdew J P, Wang Y 1986 Phys. Rev. B 33 8800
[13] Monkhorst H J, Pack J P 1977 Phys. Rev. B 16 1748
[14] Xie Y, Luo Y, Liu S J 2008 Acta Phys. Sin. 57 4364 (in Chinese) [解研, 罗莹, 刘绍军 2008 57 4364]
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