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发布时间：2019-03-11

论文类型：会议论文

发表时间：2015-01-01

收录刊物：SCIE、CPCI-S

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.