First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption

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	First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption
	Z. Li; C. Y. Wang; S. H. Ke; W. Yang
	2009
发表期刊	European Physical Journal B
ISSN	1434-6028
卷号	69 期号:3 页码:375-382
摘要	Oxygen gas usually presents in carbon nanotube (CNT) based devices and can affect their transport properties. Here, we perform simulations for O(2) adsorption on a (5, 5) CNT with a double vacancy. We first use first-principles plane-wave calculation to optimize the structures and then use single-particle Green function method to study their transport properties. It is found that an O(2) can be either physisorbed or chemisorbed on the defective CNT. The physisorption has only minor effects on the transport while the chemisorption can improve it and the resulting conductance is affected by the orientation of the O(2) bonding.
部门归属	[li, z.; wang, c. -y.] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, c. -y.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [ke, s. -h.; yang, w.] duke univ, dept chem, durham, nc 27708 usa.;li, z (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china;lizi@mails.tsinghua.edu.cn
关键词	Augmented-wave Method Single Irradiation Conductance Transistors Graphene Tubules
URL	查看原文
WOS记录号	WOS:000266928100010
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32052
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. Li,C. Y. Wang,S. H. Ke,et al. First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption[J]. European Physical Journal B,2009,69(3):375-382.
APA	Z. Li,C. Y. Wang,S. H. Ke,&W. Yang.(2009).First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption.European Physical Journal B,69(3),375-382.
MLA	Z. Li,et al."First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption".European Physical Journal B 69.3(2009):375-382.