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- Title
Atomic and electronic structure of mixed Au-Co nanowires: Ab initio molecular dynamics study.
- Authors
Smelova, E.; Tsysar', K.; Bazhanov, D.; Saletsky, A.
- 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 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.
- Subjects
ATOMIC structure; ELECTRONIC structure; ALUMINUM; COPPER; NANOWIRES; MOLECULAR dynamics; MIXING
- Publication
JETP Letters, 2011, Vol 93, Issue 3, p129
- ISSN
0021-3640
- Publication type
Article
- DOI
10.1134/S0021364011030155