The ground state of quasi-circular graphene and graphene with vacancies

Details The ground state of quasi-circular graphene and graphene with vacancies The ground state of quasi-circular graphene and graphene with vacancies

2010-04-17

arxiv.org/abs/1004.2963v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

13 pages, 12 figures, 4 tables

Scientific paper

We studied quasi-circular graphene with 24 to 150 carbons, with hydrogen termination at the boundary in the zigzag edges, as well as models with one or more vacancies. We used Density Function Theory and Gaussian03 software using the Beke-Lee-Yang-Parr (B3LYP) exchange-correlation metafunction to study energy, band gap, density of states, surface shape, dipole momentum, and electrical polarization of all the given models. Also, IR frequencies are calculated for two of them. Two different basis sets, 6-31g* and 6-31g, are, as dependent as the size of models, have been chosen and for some cases we used 6-31g** too.

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