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 CO2 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.
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Original Russian Text © E.M. Smelova, K.M. Tsysar’, D.I. Bazhanov, A.M. Saletsky, 2011, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2011, Vol. 93, No. 3, pp. 144–147.
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Smelova, E.M., Tsysar’, K.M., Bazhanov, D.I. et al. Atomic and electronic structure of mixed Au-Co nanowires: Ab initio molecular dynamics study. Jetp Lett. 93, 129–132 (2011). https://doi.org/10.1134/S0021364011030155
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DOI: https://doi.org/10.1134/S0021364011030155