Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering

doi:10.1007/s11467-009-0024-8

Frontiers of Physics

2009, Vol. 4

Issue (3): 378-382 https://doi.org/10.1007/s11467-009-0024-8

本期目录

Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering

Zhen-yu YANG (杨振宇)¹, Ya-fei LI (李亚飞)², Zhen ZHOU (周震)²(

)

1. Department of Chemistry, Nankai University, Tianjin 300071, China; 2. Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, China

全文: PDF(609 KB) HTML

Abstract：

The preferable configuration and electronic structure of several types of free radical functionalized boron nitride nanotubes (BNNTs) were investigated by using density functional theory computations. All the free radicals have strong interaction with B atom in the tube, in spite of the electroaffinity of the radicals. However, though a large charge is transferred from tubes to NH₂, OH or CN radicals, little change happens to the electronic structure of BNNTs, while COOH and COCl radicals introduce halffilled impurity levels around the Fermi level. Higher functionalization concentration leads to multiple impurity states around the Fermi level, and makes BNNTs p-type semiconductors.

Key words： BN nanotubes first-principles computations functionalization free radicals

收稿日期: 2009-01-10 出版日期: 2009-09-05

Corresponding Author(s): null,Email:zhouzhen@nankai.edu.cn

引用本文:

. Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering[J]. Frontiers of Physics, 2009, 4(3): 378-382.
Zhen-yu YANG (杨振宇), Ya-fei LI (李亚飞), Zhen ZHOU (周震). Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering. Front. Phys. , 2009, 4(3): 378-382.

链接本文:

https://academic.hep.com.cn/fop/CN/10.1007/s11467-009-0024-8
https://academic.hep.com.cn/fop/CN/Y2009/V4/I3/378

1	S. Iijima, Nature , 1991, 354: 56 doi: 10.1038/354056a0
2	A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B , 1994, 49: 5081 doi: 10.1103/PhysRevB.49.5081
3	N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, Science , 1995, 269: 966 doi: 10.1126/science.269.5226.966
4	R. Saito, M. Fujita, G. Dresselhaus, and M. S. Dresselhaus, Appl. Phys. Lett. , 1992, 60: 2204 doi: 10.1063/1.107080
5	D. Golberg, Y. Bando, K. Kurashima, and T. Sato, Scripta Mater. , 2001, 44: 1561 doi: 10.1016/S1359-6462(01)00724-2
6	Y. Chen, J. Zou, S. J. Campbell, and G. L. Caer, Appl. Phys. Lett. , 2004, 84: 2430 doi: 10.1063/1.1667278
7	C. Y. Zhi, Y. Bando, C. C. Tang, R. G. Xie, T. Sekiguchi, and D. Golberg, J. Am. Chem. Soc. , 2005, 127: 15996 doi: 10.1021/ja053917c
8	X. J. Wu, W. An, and X. C. Zeng, J. Am. Chem. Soc. , 2006, 128: 2001
9	Y. F. Li, Z. Zhou, and J. J. Zhao, J. Chem. Phys. , 2007, 127: 184705 doi: 10.1063/1.2786112
10	X. J. Wu, J. L. Yang, J. G. Hou, and Q. S. Zhu, J. Chem. Phys. , 2004, 121: 8481 doi: 10.1063/1.1799958
11	Z. Zhou, J. J. Zhao, Z. F. Chen, and P. v. R. Schleyer, J. Phys. Chem. B , 2006, 110: 13363 doi: 10.1021/jp0622740
12	C. Y. Zhi, Y. Bando, C. C. Tang, and D. Golberg, Phys. Rev. B , 2006, 74: 153413 doi: 10.1103/PhysRevB.74.153413
13	Y. F. Li, Z. Zhou, and J. J. Zhao, Nanotechnology , 2008, 19: 015202 doi: 10.1088/0957-4484/19/01/015202
14	J. P. Perdew and Y. Wang, Phys. Rev. B , 1992, 45: 13244 doi: 10.1103/PhysRevB.45.13244
15	B. Delley, J. Chem. Phys. , 1990, 92: 508 doi: 10.1063/1.458452
16	B. Delley, J. Chem. Phys. , 2000, 113: 7756 doi: 10.1063/1.1316015
17	N. E. Christensen and I. Gorczyca, Phys. Rev. B , 1994, 50: 4397 doi: 10.1103/PhysRevB.50.4397
18	M. V. Veloso, A. G. Souza Filho, J. M. Filho, S. B. Fagan, and R. Mota, Chem. Phys. Lett. , 2006, 430: 71 doi: 10.1016/j.cplett.2006.08.082
19	J. J Zhao, H. Park, C. K. Yang, and J. P. Lu, J. Phys. Chem. B , 2004, 108: 4227 doi: 10.1021/jp036814u

Viewed

Full text

Abstract

Cited

Shared

Discussed