density functional study on stability and structural properties of cu n clusters

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 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.