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

摘要

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)(+) (c) 2005 Elsevier B.V. All rights reserved.