Structural, Stabilities and Energetic properties of BGen clusters: A DFT Study

Abstract

We present a systematic computational study based on the density functional theory (DFT) aiming tohigh light the possible effects of one B doping atom on the structural, energetic, and electronic properties of different isomers of Gen+1 clusters in the atomic size range n = 1-5 atoms. By considering a large number of structures for each cluster size, the lowest-energy isomers are determined. The putative geometries show that the frameworks of the lowest-energy isomers are three-dimensional structures. The growth pattern behaviors and relative stabilities are analyzed from the binding energies, fragmentation energy and second-order difference of energies.