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论文类型： 期刊论文

发表时间： 2012-03-01

发表刊物： THEORETICAL CHEMISTRY ACCOUNTS

收录刊物： SCIE、Scopus

卷号： 131

期号： 3

页面范围： 1-7

ISSN号： 1432-881X

关键字： Water clusters; Structures; Stabilization energy; Infrared spectrum

摘要： The growing structural patterns of water clusters with 30-48 water molecules were investigated by means of a combined Monte Carlo search algorithm and density functional theory computations. The (H2O)(30-48) clusters with amorphous core-shell structures are lower in energy than the previously reported fused cage and the tubular configurations. The significant differences in infrared spectra of these three different structural patterns provide some clues to identify the structural properties of these medium-sized water clusters in experiments.