Density Functional Study on Stability and Structural Properties of Cu n clusters

Subject Areas : Journal of Physical & Theoretical Chemistry

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Received: 2014-04-25 Accepted : 2014-04-25 Published : 2013-01-01

Keywords: Cu cluster, Density functional theory, Geometric configuration, Relative stability,

Abstract :

In this research DFT/B3LYP method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of Cun (n=310) clusters for clarifying the effect of sizeon the properties. Through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunction of cluster size, an odd-even alternative phenomenon has been observed. The results showthat the clusters with even number of copper atoms present relatively higher stabilities.

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Density Functional Study on Stability and Structural Properties of Cu n clusters