| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577735 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
Li(H2O)19-21+ clusters with broken and distorted dodecahedral cages (metal in cavity) are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy per monomer (SEP) for the Li(H2O)19+ cluster (15.2Â kcal/mol) is almost the same as that for the Li(H2O)20+ cluster (15.1Â kcal/mol) with a relatively large drop in the SEP value to 14.8Â kcal/mol for the Li(H2O)21+ cluster. While Li in Li(H2O)20+ is negatively charged, it is neutral in Li(H2O)19+, and may favor the formation of Li(H2O)20+ over Li(H2O)19+ and hence, a magic peak in mass spectrum is expected at Li(H2O)20+.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Arshad Khan,