金原子掺杂的碳纳米管吸附CO气体的密度泛函理论研究

张建东; 杨春; 陈元涛; 张变霞; 邵文英

doi:10.7498/aps.60.106102

摘要

鉴于碳纳米管复合材料具有较强气敏性,该性质对于指导剧毒气体探测器的研发具有重要意义,因此,本文采用密度泛函方法对CO气体在本征、金原子掺杂(8,0)单壁碳纳米管的吸附行为进行研究. 通过对吸附体系的几何、电子结构研究表明,CO分子在金原子掺杂的碳纳米管外壁的金原子位置处的吸附能力远大于CO在本征碳纳米管处的吸附,此外,还计算了两种典型位置的电子密度、态密度,进一步支持了掺金碳纳米管对CO气体具有超强的敏感性,因此,金原子掺杂的碳纳米管有望成为探测CO气体的新一代气敏元件.

关键词:

碳纳米管 /
CO /
金原子 /
掺杂

Abstract

The absorption behaviors of CO on the (8,0) semiconducting intrinsic and gold doped (Au-doped) single-walled carbon nanotubes (SWCNTs) are investigated by the density functional theory because superior sensitivity of carbon nanotube to many toxic gases becomes a field of growing interest. It is shown that CO molecules can be absorbed to Au atoms on the wall of Au-doped SWCNT with a bingding energy as high as 2.1eV,and can attract lager charge transfer 0.23. Compared with the intrinsic SWCNT, the Au-doped SWCNT presents a high sensitivity to CO in terms of the calculated geometrical structures and electronic properties, Furthermore, the calculated electron densities of two representative adsorption positions show that Au-doped SWCNT electron clouds overlap more on the top of carbon adsorbed CO. By comparison with the oxygen absorption on SWCNT, we infer that the molecular CO absorbed on Au-doped SWCNT can induce significant change in the conductivity of SWCNT. So Au-doped SWCNT is expected to be a potential candidate for detecting the presence of CO.

Keywords:

carbon nanotube /
CO /
Au /
doped

作者及机构信息

1.
青海师范大学化学系,西宁 810008;

2.
四川师范大学,可视化计算与虚拟现实四川省重点实验室,成都 610068;

3.
辽宁庄河育才高级中学,庄河 116400

基金项目: 国家自然科学基金 (批准号:50942025)资助的课题.

Authors and contacts

1.
College of Chemistry, Qinghai Normal University, Xining 810008, China;

2.
Visual Computing and Virtual Reality Key Laboratory of Sichuan Province,Sichuan Normal University, Chendu 610068, China;

3.
Liaoning Yu Cai High School, Zhuanghe 116400,China

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施引文献

[1]	Lijima S 1991 Nature. 354 56
[2]	Kong J,Franklin N R, Zhou C W, Chapline M G, Peng S, Cho K J, Dai H J 2000 Science. 287 622
[3]
[4]	Collins P G, Bradley K, Ishigami M, Zettle A 2000 Science 287 1801
[5]
[6]
[7]	Jhi S H, Louie S G, Cohen M L 2000 Phys. Rev. Lett. 85 1710
[8]	Zhao J J, Buldam A, Han J, Lu J P 2002 Nanotechnology 13 195
[9]
[10]
[11]	Wang R X, Zhang D J, Sun W Q, Han Z, Liu C B 2007 Journal of Molecular Structure: THEOCHEM 806 93
[12]
[13]	Peng S, Cho K 2003 Nano Lett. 3 513
[14]	Zhang Y M, Zhang D J, Liu C B 2006 J. Phys. Chem. B 110 4671
[15]
[16]	Wu R Q, Yang M, Lu Y H, Feng Y P, Huang Z G, Wu Q Y 2008 J. Phys. Chem. C 112 15985
[17]
[18]
[19]	Daniel M C, Astruc D 2004 Chem. Rev. 104 293
[20]
[21]	Tansil N C, Gao Z 2006 Nanotoday 1 28
[22]
[23]	Thaxton C S, Georganopoulou D G, Mirkin C A 2006 Clin. Chim. Acta 363 120
[24]	Zhang Z L, Pang D W, Yuan H, Cai R X, Abruna H D 2005 Bioanal. Chem. 381 833
[25]
[26]
[27]	Jiang L, Gao L 2003 Carbon 41 2923
[28]
[29]	Liu L, Wang T, Li J, Guo Z X, Dai L, Zhang D, Zhu D 2002 Chem. Phys. Lett. 367 747
[30]	Ma X, Li X, Lun N, Wen S 2006 Mater. Chem.Phys. 97 351
[31]
[32]	Zhang Y, Franklin N W, Chen R J, Dai H 2000 Chem.Phys. Lett. 331 35
[33]
[34]
[35]	Gao H, Zhu W H, Tang C M, Geng F F,Yao C D,Xu Y L,Deng K M 2010 Acta Phy. Sin. 59 1707 (in Chinese) [高虹、朱卫华、唐春梅、耿芳芳、姚长达、徐云玲、邓开明 2010 物理学报 59 1707]
[36]
[37]	Cao L, Zhang W H,Cheng T X, Han Y Y, Xu F Q, Zhu J F, Yan W S, Xu Y, Wang F 2010 Acta Phy. Sin. 59 1681 (in Chinese) [曹亮、张文华、陈铁锌、韩玉岩、徐法强、朱俊发、闫文盛、许杨、王峰 2010 物理学报 59 1681]
[38]
[39]	Zhao Q, Nardelli M B, Lu W, Bernholc J 2005 Nano. Lett. 5 847

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