Speaker: Xiao-Li Wang
Beijing Computational Science Research Center
Abstract: High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a diamondoid (or N10-cage) structure of polymeric nitrogen at high pressures. The structure adopts a highly symmetric body-centered cubic formwith lattice sites occupied by N10 tetracyclic cages, each of which consists of 10 atoms and is covalently bonded with its six next-nearest N10 cages. Diamondoidnitrogenis a wide-gap insulator and energetically more favorable than theexperimental cubic gauche and previouslypredicted layeredPba2 phases.
Date&Time: Junly 06, 2012 14:30 - 15:30
Location: 606 Conference Room 
