title: Dual relationship between large gold clusters (antifullerenes) and carbon fullerenes: a new lowest-energy cage structure for Au50.
abstract: Recent theoretical prediction and experimental confirmation of cage configurations for Au clusters have stimulated considerable interest in finding novel gold clusters exhibiting high stability. We use a dual relationship between gold antifullerene cages with all triangular faces and carbon fullerenes with all degree 3 vertices to construct a large number of Au50 antifullerene cages by omnicapping and dualization procedures. Among these cages we find a new D6d cage as the lowest-energy configuration of Au50. The unusual stability of this new Au50 cage is associated with spherical aromaticity and sp-d hybridization.
authors.affiliation: Department of Chemistry, Dalian University of Technology, Dalian 116024, China.
authors.forename: Dongxu
authors.initials: D
authors.lastname: Tian
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Baolin
authors.initials: B
authors.lastname: Wang
authors.forename: R Bruce
authors.initials: RB
authors.lastname: King