Theoretical studies of Na(H2O)19-21+ and K(H2O)19-21+ clusters: Explaining the absence of magic peak for Na(H2O)20+

Arshad Khan

doi:10.1016/j.cplett.2004.02.101

Theoretical studies of Na(H₂O)_19-21⁺ and K(H₂O)_19-21⁺ clusters: Explaining the absence of magic peak for Na(H₂O)₂₀⁺

Arshad Khan

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15 Scopus citations

Abstract

The M(H₂O)_19-21⁺ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H₂O and M⁺) per monomer (SEP) exhibits a maximum for K(H₂O)₂₀⁺ and no such maximum for Na(H₂O)₂₀⁺ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na⁺EA of (H ₂O)₂₀⁺ dodecahedral cageEA of K⁺. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H₂O) ₂₀⁺ and the presence of the magic peak for K(H ₂O)₂₀⁺ cluster.

Original language	English (US)
Pages (from-to)	342-347
Number of pages	6
Journal	Chemical Physics Letters
Volume	388
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.02.101
State	Published - Apr 21 2004

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2004.02.101

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title = "Theoretical studies of Na(H2O)19-21+ and K(H2O)19-21+ clusters: Explaining the absence of magic peak for Na(H2O)20+",

abstract = "The M(H2O)19-21+ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H2O and M+) per monomer (SEP) exhibits a maximum for K(H2O)20+ and no such maximum for Na(H2O)20+ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na+EA of (H 2O)20+ dodecahedral cageEA of K+. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H2O) 20+ and the presence of the magic peak for K(H 2O)20+ cluster.",

author = "Arshad Khan",

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PY - 2004/4/21

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N2 - The M(H2O)19-21+ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H2O and M+) per monomer (SEP) exhibits a maximum for K(H2O)20+ and no such maximum for Na(H2O)20+ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na+EA of (H 2O)20+ dodecahedral cageEA of K+. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H2O) 20+ and the presence of the magic peak for K(H 2O)20+ cluster.

AB - The M(H2O)19-21+ clusters (M = Na or K in cavity) consisting of broken and distorted dodecahedral cages are studied by optimizing geometry at the B3LYP/6-311++G** level. The stabilization energy (relative to separated H2O and M+) per monomer (SEP) exhibits a maximum for K(H2O)20+ and no such maximum for Na(H2O)20+ cluster. While K in dodecahedral cavity carries a +1 charge, Na remains as a neutral atom, and suggests that the electron affinity (EA) of Na+EA of (H 2O)20+ dodecahedral cageEA of K+. On the basis of above trends in the SEP values and the charge on the metal, one can explain the absence of a magic number peak for Na(H2O) 20+ and the presence of the magic peak for K(H 2O)20+ cluster.

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Theoretical studies of Na(H₂O)_19-21⁺ and K(H₂O)_19-21⁺ clusters: Explaining the absence of magic peak for Na(H₂O)₂₀⁺

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