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

Document Type : Research Paper




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