Quantum chemical study of pure and transition metal (Ni, Pd, Pt) doped hydrogenated silicon nano cages

Neeraj Misra, Apoorva Dwivedi,

Abstract

The configurations, stability, and electronic structures of TM@SinHn cages where TM= (Ni, Pd, Pt) and N= (6-20 even once) have been investigated with density functional theory with the B3PW91 exchange-correlation functional using LANL2DZ as the basis set. As the first step of calculation, geometrical optimizations of the nanoclusters have been done. In the next step, these optimized geometries are used to calculate the binding energy and HOMO–LUMO gap (band gap) of the clusters.