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论文类型： 期刊论文

发表时间： 2009-02-01

发表刊物： JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物： SCIE

卷号： 6

期号： 2,SI

页面范围： 454-458

ISSN号： 1546-1955

关键字： Water; Fullerene; First-Principle; Density Functional Theory

摘要： Water fullerenes (H2O)(n) (n = 20-40) with empty cage configurations were systematically studied by first-principles calculations within gradient corrected density functional theory. The initial configurations were generated from the carbon fullerenes. At each size, the most stable configurations of water fullerenes were selected from the fully optimized structural isomers and the strength of hydrogen bond was discussed in terms of their stabilization energy. There is a correspondence between the relative stability and the O-O distance of water cages. All water fullerene cages considered here, i.e., from (H2O)(20) to (H2O)(40), are locally stable. Even larger (H2O)(n) (n > 30) clusters possess relatively larger stabilization energy per monomer. The optimal configuration of (H2O)(40) fullerene is a tube-like polar cage with exceptional stability, which is different from the other sized water fullerenes of nearly spherical shape.