Cage and tube structures of medium-sized zinc oxide clusters (ZnO)n (n=24, 28, 36, and 48).
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.
Wang
Baolin
B
Department of Physics, Huaiyin Teachers College, Jiangsu 223001, People's Republic of China. hyblwang@pub.hv.jsinfo.net
Wang
Xiaoqiu
X
Chen
Guibin
G
Nagase
Shigeru
S
Zhao
Jijun
J
D003198:Computer Simulation; D046911:Macromolecular Substances / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D015034:Zinc Oxide / Q000737:chemistry*
D046911:Macromolecular Substances; D015034:Zinc Oxide