Andrey Tokarev, Bhalchandra S. Pujari
Using the density functional theory we investigate a quasi-two dimensional carbon allotrope, ZzC, formed by square carbon lattice buckled in zigzag manner. By analyzing the Kohn-Sham energy and phonon dispersion obtained by lattice dynamical calculations we show that ZzC is stable with binding energy of 7.46 eV per atom. To examine the possible route of formation we find out reaction pathway from ZzC to graphene using nudge elastic band method, generalized for solid state calculations. The reaction pathway shows the formation of carbyne as the intermediate state. Such a pathway is seen to exhibit two transitions states with reaction barriers of 0.21 eV/atom from ZzC to carbyne, and of 1.19 eV/atom from graphene to carbyne. Although ZzC is stable, upon hydrogenation it dissociates and prefers the carbyne-like structure by forming chains of polyacetylene.
View original:
http://arxiv.org/abs/1208.1235
No comments:
Post a Comment