Calculations on the stable structures of ScGe5 cluster on the potential energy surface and its CO adsorption

Tóm tắt

The structures of the ScGe₅ cluster were investigated by a combination of the genetic algorithm (GA) with the density functional theory (DFT) calculations. The structural parameters and relative energy of isomers were reported. These doped germanium clusters were applied to study CO adsorption by calculations with PBE functional. The adsorbed structure, the adsorption energy, and the ELF graphs of CO adsorption were also presented. Results indicated that CO molecule can be adsorbed at many positions of these clusters. The positions around the Sc atom can adsorb CO molecule better than others. The Sc-CO model of adsorption is more advantageous than the Sc-OC model. Scandium doped germanium cluster can be used to produce materials that can treat CO gas by adsorption method.