Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2012-03-01

Journal: THEORETICAL CHEMISTRY ACCOUNTS

Included Journals: Scopus、SCIE

Volume: 131

Issue: 3

Page Number: 1-7

ISSN: 1432-881X

Key Words: Water clusters; Structures; Stabilization energy; Infrared spectrum

Abstract: 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.