title: First-principles simulations on suspended coinage-metal nanotubes composed of different atomic species.
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.
authors: Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China. wfa@nju.edu.cn
authors: Wei
authors: W
authors: Fa
authors: Jian
authors: J
authors: Zhou
authors: Jinming
authors: J
authors: Dong