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论文类型： 期刊论文

发表时间： 2008-04-14

发表刊物： JOURNAL OF CHEMICAL PHYSICS

收录刊物： SCIE、EI

卷号： 128

期号： 14

ISSN号： 0021-9606

摘要： Following our recent work which revealed that the lowest-energy structures of (ZnO)(n) (n=9-18) follow cage and tube structural growth patterns with stacks of small subunits of (ZnO)(2) and (ZnO)(3) [Wang et al., J. Phys. Chem. C 111, 4956 (2007)], we have extended the search for the most stable structures to some larger clusters, i.e., (ZnO)(n) (n=24, 28, 36, and 48) by using gradient-corrected density-functional theory (DFT). A number of starting configurations belonging to different structural motifs were generated from handmade constructions with chemical intuition and then optimized via DFT calculations. Within the size range studied, cage and tube structures were found to be the most preferred structural motifs for the (ZnO)(n) clusters. (c) 2008 American Institute of Physics.