Chemical Physics Letters, Vol.502, No.4-6, 187-193, 2011
The group 14 cationic clusters by encapsulation of coinage metals X10M+, with X = Ge, Sn, Pb and M = Cu, Ag, Au: Enhanced stability of 40 valence electron systems
The coinage metal encapsulated group 14 cationic clusters X10M+ (X = Ge, Sn, Pb and M = Cu, Ag, Au) are investigated using quantum chemical calculations. While Cu- and Au-doped clusters have similar stability, Ag-doped counterparts are less stable. The D-4d global minima have large frontier orbital gaps and binding energies, and are magic clusters of 40 valence electrons that satisfy the jellium shell model. The concept of doubly spherical aromaticity, based on the number of 2(N + 1)(2) pi and sigma valence electrons, is proposed to account for the enhanced stability. Predictions are in good agreement with experiment for available X10Cu+ clusters. (C) 2010 Elsevier B.V. All rights reserved.