New Volleyballenes: Y20C60 and La20C60

摘要

Two new stable Volleyballenes, the Y20C60 and La20C60 molecular clusters, are proposed on the basis of first-principles density functional theory. In conjunction with recent findings for the scandium system, these findings establish Volleyballene M20C60 molecules as a general class of stable molecules within the fullerene family. Both Y20C60 and La20C60 molecules have Th point group symmetries and relatively large HOMO-LUMO gaps.