First-principles simulations on suspended coinage-metal nanotubes composed of different atomic species

被引：6
作者：
Fa, Wei [1 ,2 ]
Zhou, Jian [1 ,3 ]
Dong, Jinming [1 ,2 ]
机构：
[1] Nanjing Univ, Natl Lab Solid State Microstruct, Grp Computat Condensed Matter Phys, Nanjing 210093, Jiangsu, Peoples R China
[2] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China
[3] Nanjing Univ, Dept Mat Sci & Engn, Nanjing 210093, Jiangsu, Peoples R China
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 13期
关键词：
AUGMENTED-WAVE METHOD; GOLD ATOMS; QUANTIZED CONDUCTANCE; NANOWIRES; CONTACTS; MICROSCOPY; MECHANISMS;
D O I：
10.1039/c3cp44169e
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：
Substitutional doping of gold and copper atoms in a (4, 4) silver single-wall nanotube has been investigated using first-principles simulations. It is found that the Au- and Cu-substitutional doping of the tip-suspended (4, 4) Ag tube can maintain the hollow tubular structure at different alloy compositions due to the existence of a local minimum in the string tension variation with their unit cell lengths. The bonding energy differences between the mono-elements and hetero-elements and string tension may play important roles in suppressing the "self-purification" effects so that the nanoalloy tubes can be formed. Analysis of the band structure suggests that the number of conduction channels of the Ag-Au alloy tubes may lie between the pure (4, 4) Ag and Au tubes.
引用
收藏
页码：4610 / 4615
页数：6
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