Issue 13, 2013
From the journal:

Physical Chemistry Chemical Physics

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

Wei Fa,*ab   Jian Zhouac  and  Jinming Dongab  

* Corresponding authors

a Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China
E-mail: wfa@nju.edu.cn

b Department of Physics, Nanjing University, Nanjing 210093, China

c Department of Material Science and Engineering, Nanjing University, Nanjing 210093, China

Abstract

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.

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

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Article information

DOI
https://doi.org/10.1039/C3CP44169E
Article type
Paper
Submitted
22 Nov 2012
Accepted
29 Jan 2013
First published
30 Jan 2013

Phys. Chem. Chem. Phys., 2013,15, 4610-4615

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

W. Fa, J. Zhou and J. Dong, Phys. Chem. Chem. Phys., 2013, 15, 4610 DOI: 10.1039/C3CP44169E

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