Theoretical studies of Li(H2O)19+, Li(H2O)20+ and Li(H2O) 21+ clusters

Arshad Khan

doi:10.1016/j.cplett.2005.04.005

Theoretical studies of Li(H₂O)₁₉⁺, Li(H₂O)₂₀⁺ and Li(H₂O) ₂₁⁺ clusters

Arshad Khan

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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 (15.2 kcal/mol) is almost the same as that for the Li(H2O)20+ cluster (15.1 kcal/mol) with a relatively large drop in the SEP value to 14.8 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+.

Original language	English (US)
Pages (from-to)	71-74
Number of pages	4
Journal	Chemical Physics Letters
Volume	408
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.04.005
State	Published - Jun 7 2005

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.04.005

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title = "Theoretical studies of Li(H2O)19+, Li(H2O)20+ and Li(H2O) 21+ clusters",

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 (15.2 kcal/mol) is almost the same as that for the Li(H2O)20+ cluster (15.1 kcal/mol) with a relatively large drop in the SEP value to 14.8 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+.",

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T1 - Theoretical studies of Li(H2O)19+, Li(H2O)20+ and Li(H2O) 21+ clusters

AU - Khan, Arshad

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N2 - 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 (15.2 kcal/mol) is almost the same as that for the Li(H2O)20+ cluster (15.1 kcal/mol) with a relatively large drop in the SEP value to 14.8 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+.

AB - 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 (15.2 kcal/mol) is almost the same as that for the Li(H2O)20+ cluster (15.1 kcal/mol) with a relatively large drop in the SEP value to 14.8 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+.

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Theoretical studies of Li(H₂O)₁₉⁺, Li(H₂O)₂₀⁺ and Li(H₂O) ₂₁⁺ clusters

Abstract

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