Xiao-Li WANG
Beijing Computational Science Research Center
Abstract: Using first principles electronic structure calculations and an automatic structure search method, we demonstrate that Hg become a transition metal under high pressure and can lose the electrons in its outmost d shell to F atoms. As a result, Hg is oxidized to +4 state and forms thermodynamically stable molecular crystals consisting of HgF4 planar molecules, a typical geometry feature for d8 configuration.
Location: 606 Conference Room
Date and time: Jan 6, 2012   14:30