Calculation of clathrate-like water clusters including H2O-buckminsterfullerene

被引：81

作者：

Ludwig, R

Appelhagen, A

机构：

[1] Univ Rostock, Inst Chem, Phys Chem Abt, D-18051 Rostock, Germany

[2] Univ Dortmund, Fachbereich Chem, D-44221 Dortmund, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2005年 / 44卷 / 05期

关键词：

clathrate hydrates; density functional calculations; hydrogen bonds; water clusters;

D O I：

10.1002/anie.200460899

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A true minimum structure, the buckminsterfullerene of water, (H 2O)60, was studied by ab initio and density functional calculations of a total of seven water clusters. The water buckyball can be stabilized further by contact with large hydrophobic molecules such as the famous carbon analogue C60 (see picture).

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页码：811 / 815

页数：5

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