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

Abstract

In this research DFT/B3LYP method has been employed to investigate the geometrical structures,<br />relative stabilities, and electronic properties of Cun (n=3–10) clusters for clarifying the effect of size<br />on the properties. Through a careful analysis of the successive binding energies, second-order<br />difference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as a<br />function of cluster size, an odd-even alternative phenomenon has been observed. The results show<br />that the clusters with even number of copper atoms present relatively higher stabilities.