Density Functional Study on Stability and Structural Properties of Cu n clusters
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
Sepideh Ketabi
1
(-)
Giti Ghasemi
2
(-)
کلید واژه: Cu cluster, Density functional theory, Geometric configuration, Relative stability,
چکیده مقاله :
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.
