This article is cited in 11 papers

CONDENSED MATTER

Atomic and electronic structure of mixed Au–Co nanowires: Ab initio molecular dynamics study

E. M. Smelova, K. M. Tsysar', D. I. Bazhanov, A. M. Saletsky

M. V. Lomonosov Moscow State University, Faculty of Physics

Abstract: The atomic and electronic structure of uniformly and nonuniformly mixed Au–Co nanowires have been studied using the ab initio molecular dynamics method. The effect of elastic stretching/contraction deformations on the stability and electronic properties of mixed Au–Co nanowires has been studied. It is established that Co dimers are formed in a nonuniformly mixed nanowire. The formation of CO$_2$ dimers results in a non-uniform distribution of the electron density and interactomic distances along the wire and leads to accelerated rupture of the wire between Au atoms under stretching. Only a uniformly mixed Au–Co nanowire composed of regularly alternating Au and Co atoms is stable under stretching up to large interactomic distances.

Received: 22.11.2010

 English version: Journal of Experimental and Theoretical Physics Letters, 2011, 93:3, 129–132

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