First Principles Study on the Diffusion of Alkali-Metal Ions on the Armchair Single-Wall Nanotubes

	First Principles Study on the Diffusion of Alkali-Metal Ions on the Armchair Single-Wall Nanotubes
	Li J(李炯); Li HM(李海铭); LIANG, XIANQING; Zhang S(张硕); Zhao T(赵挺); Wu ZY(吴自玉); Li, J; Li, HM; Liang, XQ; Zhang, SO
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2009
卷号	113 期号:5 页码:791-796
通讯作者	[Li, Jiong ; Li, Haiming ; Liang, Xianqing ; Zhang, Shuo ; Zhao, Ting ; Wu, Ziyu] Chinese Acad Sci, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China ; [Liang, Xianqing ; Zhang, Shuo ; Wu, Ziyu] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230026, Peoples R China ; [Wu, Ziyu] Chinese Acad Sci, Ctr Theoret Phys, Sci Facil, Beijing 100049, Peoples R China ; [Xia, Dingguo] Beijing Univ Technol, Coll Energy & Environm Engn, Beijing 100022, Peoples R China
英文摘要	In this paper we have performed density-functional study on the adsorption and diffusion of various alkali-metal ions on the surface of pristine and defective armchair single-wall carbon nanotubes. In the pristine SWNT system, the position above the hexagon is believed to be the most stable site for adsorption, while the adsorption is enhanced in the defective SWNT. In pristine SWNT all the ions prefer to diffuse along the axial direction, with low barriers less than 0.25 eV. In defective SWNT, the axial diffusion is also energetically most preferable, and the barriers increase only slightly and have little influence on the diffusion as compared to pristine SWNT.
学科主题	Chemistry; Physics
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
原文出处	SCI
语种	英语
WOS记录号	WOS:000262902500001
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/238497]
专题	高能物理研究所_多学科研究中心高能物理研究所_粒子天体物理中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Li J,Li HM,LIANG, XIANQING,et al. First Principles Study on the Diffusion of Alkali-Metal Ions on the Armchair Single-Wall Nanotubes[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(5):791-796.
APA	李炯.,李海铭.,LIANG, XIANQING.,张硕.,赵挺.,...&Wu, ZY.(2009).First Principles Study on the Diffusion of Alkali-Metal Ions on the Armchair Single-Wall Nanotubes.JOURNAL OF PHYSICAL CHEMISTRY A,113(5),791-796.
MLA	李炯,et al."First Principles Study on the Diffusion of Alkali-Metal Ions on the Armchair Single-Wall Nanotubes".JOURNAL OF PHYSICAL CHEMISTRY A 113.5(2009):791-796.