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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry