Structures and Electronic Properties of Small AlnSen(n=1-5) Clusters

摘要

The present study of Al(n)Se(n)clusters (n = 1-5) has been performed using density functional theory. The ground-state structures of these clusters along with low-lying isomers are explored. The stabilities of clusters are analysed by calculating their binding energy per atom and dissociation energy against different fragmentation channels. All Al(n)Se(n)clusters are found to be stable, and the structure of Al(4)Se(4)cluster shows higher binding energy per atom as compared to other species. The various electronic parameters of Al(n)Se(n)clusters such as ionization energy, electron affinity, chemical hardness (eta) and absolute electronegativity (chi) are also calculated and discussed in the present study.