Speaker: Dr. Jorge Botana Alcalde, Beijing Computational Science Research Center

Abstract: Hg has recently been found experimentally to be capable of forming a chemical compound, HgF4, where it behaves as a transition metal, with an oxidation number of IV, but this molecule is very short lived. We have found through ab initio calculations that higher oxidation states than II can be stabilized in crystalline form for Hg, under extreme pressure. We have performed a structural search and optimization by means of Particle Swarm Optimization and Density Functional Theory for the crystalline series of HgFn (n=3,4,5,6), and calculated the phase diagram for those compounds with HgF2 and F2. We have found that HgF3 and HgF4 are thermodynamically stable at high pressure (from 73 GPa to >500 GPa and from 38 GPa to 200 GPa, respectively). The electronic properties of these compounds are promising.

Date&Time: June 6, 2014 (Friday), 14:30–15:30
Location: 606 Conference Room