Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)

Abstract

In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-<br />1) complexes have been optimized to form complexes with four, five and six planar and nonplanar<br />substituents, with negative, neutral or positive atomic charge, using Density Functional<br />Theory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamic<br />stability were investigated by studying the obtained smallest vibrational frequencies and<br />binding energy.