Calculations on the structures of SiGenSc0/− (n = 3, 4) clusters

Abstract

The structures of SiGe_nSc^0/− (n = 3, 4) clusters were investigated by a combination of quantum chemical calculations, including the genetic algorithm (GA), the Perdew-Burke-Ernzerhof PBE functional, and coupled-cluster calculations (CCSD(T)). The geometrical structure, relative energy, harmonic vibrational frequency, adiabatic detachment energies were reported. The PBE functional is in good agreement with the CCSD(T) method. The stable structure of the SiGe_nSc^0/− (n = 3, 4) clusters have a low spin multiplicity. The larger cluster can be formed by adsorbing the atom into the smaller cluster. The obtained results can contribute to the orientation of the nanomaterial formation for gas adsorption.