title: Enhanced stability by three-dimensional aromaticity of endohedrally doped clusters X(10)M(0/-) with X = Ge, Sn, Pb and M = Cu, Ag, Au.
abstract: The group 14 clusters encapsulated by coinage metals in neutral and anionic states X(10)M(0/-) (X = Ge, Sn, Pb and M = Cu, Ag, Au) are investigated using quantum chemical calculations with the DFT/B3LYP functional and coupled-cluster CCSD(T) theory. Addition of transition metals into the empty cages forms high symmetry endohedral structures, except for Ge(10)Ag(0/-). In agreement with experiments available for X(10)Cu, the D(4d) global minima of the anions are calculated to be magic clusters with large frontier orbital gaps, high vertical and adiabatic detachment energies, and large embedding energies and binding energies as compared to those of the empty cages X(10)(2-). The enhanced stability of these magic clusters can be rationalized by the three-dimensional aromaticity.
authors: Department of Chemistry, Katholieke Universiteit Leuven, B-3001 Leuven, Belgium.
authors: Ba Tai
authors: BT
authors: Truong
authors: Minh Tho
authors: MT
authors: Nguyen