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Indexed by:期刊论文

Date of Publication:2008-04-14

Journal:JOURNAL OF CHEMICAL PHYSICS

Included Journals:SCIE、EI

Volume:128

Issue:14

ISSN No.:0021-9606

Abstract: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.