A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au(n) (n = 1-9) clusters: comparison with pure gold clusters.

Abstract

A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au(n)Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na… (More)
DOI: 10.1007/s00894-011-1073-9

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