Ab initio study of small AunPd− (n=1–5) cluster anions

Abstract: Ab initio method based on density-functional theory has been used to investigate the Au n Pd− (n=1–5) cluster anions. The possible stable geometrical configurations with their electronic states are determined, and the energy gaps between the HOMO and LUMO of the ground states are investigated. Our results show that the one excess electron is strong enough to modify the known growth pattern of the neutral Au n Pd clusters, and indicate that the larger is the Au n Pd cluster, the smaller are the distortions by the one excess electron. [Copyright &y& Elsevier]