Theoretical Study of the Interactions of In+ and In3+ with Stone-Wales Defect Single-Walled Carbon Nanotubes

被引：10

作者：

Simeon, Tomekia ^{[2
]}

Balasubramanian, Krishnan ^{[1
,3
,4
]}

Welch, Charles R. ^{[5
]}

机构：

[1] Calif State Univ Hayward, Dept Math & Comp Sci, Hayward, CA 94542 USA

[2] Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA

[3] Lawrence Livermore Natl Lab, Chem & Mat Sci Directorate, Livermore, CA 94550 USA

[4] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA

[5] USA, Informat Technol Lab, Engineer Res & Dev Ctr, Vicksburg, MS 39180 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2010年 / 1卷 / 02期

关键词：

RELATIVISTIC EFFECTIVE POTENTIALS; SPIN-ORBIT OPERATORS; ADSORPTION; GRAPHENE; METALS;

D O I：

10.1021/jz900125e

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：

We have performed a density functional study on the binding of indium ions (In and In3+) to the surface of pristine and defective armchair single wall carbon nanotubes (SWNT). Among the various structural isomers that are studied the position above the hexagon is found to be the most stable site for absorption, while the binding is enhanced in the defective SWNT compared to that in the pristine SWNT. The computed Mulliken charges, HOMO-LUMO gap energies, interactions and interaction energies of the systems reveal fascinating electronic charge delocalization on phenomena explaining the observed electromigration.

引用

页码：457 / 462

页数：6

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