点击次数：

论文类型： 会议论文

发表时间： 2015-01-01

收录刊物： CPCI-S、SCIE

卷号： 1642

页面范围： 97-101

关键字： ZnO clusters; cage structures; lowest-energy structures

摘要： Fullerene-like cage structures of medium-sized (ZnO)(n) clusters with n = 15 - 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO)(n) (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.