Effect of Transition Metal Doping on Hydrogenated Germanium Nanocages: A Density Functional Investigation

Abstract

In this report we present an ab initio electronic-structure calculations of hydrogenated germanium cages GenHnTM (TM = Cu and Zn, n = 12 to 24) using density functional theory with polarized basis set (SDD) nanoclusters. In the first step of the calculation, geometrical optimizations of the nanoclusters have been done. In the next step only the ground state optimized geometries are used to calculate the binding energy (BE), HOMO-LUMO gap and embedding energy (EE) of the clusters. Based on these values a comparative study on different doping and also with respect to the pure cages are done. It is found that though the doping with Cu can be taken favorable in the cages, but Zn is not.