Structures of mercury clusters in a quantum–empirical hybrid model
Abstract
Mercury clusters Hgn 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