Structures of mercury clusters in a quantum–empirical hybrid model

Abstract

Mercury clusters Hg_n in the size range n = 7–14 are studied with global cluster geometry optimization on a potential energy surface provided by a recently proposed quantum mechanical–empirical hybrid method. Within this approach, structures usually associated with van-der-Waals character are found to be unimportant for mercury clusters throughout this size range; also, there is no reason to associate “magic” character with n = 13. Instead, new structures based on tip-joined tetrahedra and capped trigonal prisms feature most prominently for n = 7 and n = 10, 11, respectively. Some correlations of these findings with experimental data are given.