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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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 languageEnglish (US)
Pages (from-to)342-347
Number of pages6
JournalChemical Physics Letters
Issue number4-6
StatePublished - Apr 21 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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