Layered polymeric nitrogen in RbN3 at high pressures.

ABSTRACT: The structural evolutionary behaviors of nitrogen in RbN3 have been studied up to 300 GPa using a particle swarm optimization structure searching method combined with density functional calculations. Three stable new phases with P-1, P6/mmm and C2/m structure at pressure of 30, 50 and 200 GPa are identified for the first time. The analysis of the crystal structures of three new predicated phases reveals that the transition of N3- ions goes from linear molecules to polymeric chains, benzene-like rings and then to polymeric layers induced by pressure. The electronic structures of three predicted phases reveal that the structural changes are accompanied and driven by the change of orbital hybridization of N atoms from sp to sp(2) and finally to partial sp(3). Most interestingly, the Rb atoms

SUBMITTER: Wang X 

PROVIDER: S-EPMC4643253 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature