Formation of single-walled bimetallic coinage alloy nanotubes in confined carbon nanotubes: Molecular dynamics simulations

Yang Han, Jian Zhou, Jinming Dong, Kawazoe Yoshiyuki

研究成果: ジャーナルへの寄稿学術論文査読

9 被引用数 (Scopus)

抄録

The growth of single-walled bimetallic Au-Ag, Au-Cu and Ag-Cu alloy nanotubes (NTs) and nanowires (NWs) in confined carbon nanotubes (CNTs) has been investigated by using the classical molecular dynamics (MD) method. It is found that three kinds of single-walled gold-silver, gold-copper and silver-copper alloy NTs could indeed be formed in confined CNTs at any alloy concentration, whose geometric structures are less sensitive to the alloy concentration. And an extra nearly pure Au (Cu) chain will exist at the center of Au-Ag (Au-Cu and Ag-Cu) NTs when the diameters of the outside CNTs are big enough, thus producing a new type of tube-like alloy NWs. The bonding energy differences between the mono- and hetero-elements of the coinage metal atoms and the quasi-one-dimensional confinement from the CNT play important roles in suppressing effectively the "self-purification" effects, leading to formation of these coinage alloy NTs. In addition, the fluid-solid phase transition temperatures of the bimetallic alloy NTs are found to locate between those of the corresponding pure metal tubes. Finally, the dependences of the radial breathing mode (RBM) frequencies and the tube diameters of the alloy NTs on the alloying concentration were obtained, which will be very helpful for identifying both the alloying concentration and the alloy tube diameters in future experiments.

本文言語英語
ページ(範囲)17171-17178
ページ数8
ジャーナルPhysical Chemistry Chemical Physics
15
40
DOI
出版ステータス出版済み - 2013 10月 28

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