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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; Zhao, T; Xia, DG; Wu, ZY
2009
发表期刊JOURNAL OF PHYSICAL CHEMISTRY A
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
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.
文章类型Letter
学科领域Chemistry; Physics
研究领域[WOS]Chemistry ; Physics
DOI10.1021/jp8088534
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语种英语
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000262902500001
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被引频次:15[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/238497
专题多学科研究中心
粒子天体物理中心
作者单位中国科学院高能物理研究所
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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.
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