Lowest-energy structures of water clusters (H 2O)n and (H 2O) 13

Satya Bulusu, Soohaeng Yoo, Edo Aprà, Sotiris Xantheas, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

77 Scopus citations

Abstract

We employed a four-step searching/screening approach to determine best candidates for the global minima of (H 2O) 11 and (H 2O) 13. This approach can be useful when there exist a large number of low-lying and near-isoenergetic isomers, many of which have the same oxygen-skeleton structure. On the two new candidates for the global minimum of (H 2O) 11, one isomer can be viewed as placing the 11th molecule onto the side of the global minimum of (H 2O) 10 and the other can be viewed as removing the 12th molecule from the middle layer of the global minimum of (H 2O) 12. The three leading lowest-energy clusters of (H 2O) 13 can all be built starting from the global minimum of (H 2O) 12, with the difference being in the location of the 13 th water molecule.

Original languageEnglish (US)
Pages (from-to)11781-11784
Number of pages4
JournalJournal of Physical Chemistry A
Volume110
Issue number42
DOIs
StatePublished - Oct 26 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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