Neutral and negatively charged Al_(12)X (X=Si, Ge, Sn, Pb) clusters studied from first principles

摘要

First-principles calculations have been performed to study the ground states of both neutral and anionic Al_(12)X (X=Si, Ge, Sn, Pb) clusters. We find that both neutral and charged Al_(12)Si cluster prefer icosahedral structure, in agreement with previous calculations. However, each of Al_(12)X (X=Ge, Sn, Pb), either neutral or anionic clusters, shows symmetry of C_(5υ) with atom X located on the cluster surface, contrary to the conclusion from the previous experimental work [Phys. Rev. B 65, 153404 (2002)].