| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374483 | Chemical Physics | 2012 | 5 Pages |
Abstract
⺠We model the interaction energy of water clusters confined in fullerene cavities. ⺠C60 and C180 are chosen as icosahedral cavities. ⺠The rigid TIP4P and flexible q-TIP4P/F water-water potentials are used. ⺠While C60 can confine exothermically only one water molecule, C180 does up to 17. ⺠New global minimum structures are reported for water clusters inside C180.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
J. Hernández-Rojas, V. Monteseguro, J. Bretón, J.M. Gomez Llorente,