教授 博士生导师 硕士生导师
任职 : 三束材料改性教育部重点实验室主任
性别: 男
毕业院校: 南京大学
学位: 博士
所在单位: 物理学院
学科: 凝聚态物理
电子邮箱: zhaojj@dlut.edu.cn
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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.