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

被引：21

作者：

Li, Jiong ^{[1
]}

Li, Haiming ^{[1
]}

Liang, Xianqing ^{[1
,2
]}

Zhang, Shuo ^{[1
,2
]}

Zhao, Ting ^{[1
]}

Xia, Dingguo ^{[4
]}

Wu, Ziyu ^{[1
,2
,3
]}

机构：

[1] Chinese Acad Sci, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China

[2] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230026, Peoples R China

[3] Chinese Acad Sci, Ctr Theoret Phys, Sci Facil, Beijing 100049, Peoples R China

[4] Beijing Univ Technol, Coll Energy & Environm Engn, Beijing 100022, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 05期

关键词：

CARBON; ADSORPTION; DNA;

D O I：

10.1021/jp8088534

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：791 / 796

页数：6

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