Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of (CoAg)561 clusters

doi:10.1088/1674-1056/21/4/046102

Abstract The synergy effect of alloy elements in bimetallic clusters can be used to tune the chemical and physical properties. Research on the influences of alloy concentration and distribution on the frozen structure of bimetallic clusters plays a key role in exploring new structural materials. In this paper, we study the influence of Ag concentration on the frozen structure of the (AgCo)₅₆₁ cluster by using molecular dynamics simulation with a general embedded atom method. The results indicate that the structure and chemical ordering of the (AgCo)₅₆₁ cluster are strongly related to Ag concentration. Hcp-icosahedron structural transformation in the frozen (CoAg)₅₆₁ cluster can be induced by changing Ag concentration. The chemical ordering also transforms to Janus-like Co-Ag from core-shell Co-Ag.

Keywords: bimetallic cluster freeze molecular dynamics structural transformation

Received: 11 September 2011
Revised: 26 September 2011
Accepted manuscript online:

PACS:	61.46.Bc	(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
	36.40.Ei	(Phase transitions in clusters)
	61.46.-w	(Structure of nanoscale materials)

Fund: Project supported by the Science Foundation of Chongqing Committee of Education of China (Grant No. KJ111206) and the Fund of Chongqing University of Arts and Sciences (Grant No. Z2011RCYJ05).

Corresponding Authors: Xiao Xu-Yang,xuyxiao@126.com
E-mail: xuyxiao@126.com

Cite this article:

Xiao Xu-Yang(肖绪洋) Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of (CoAg)₅₆₁ clusters 2012 Chin. Phys. B 21 046102

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Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of (CoAg)561 clusters

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Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of (CoAg)₅₆₁ clusters