TY - JOUR
T1 - Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
AU - Avramov, Pavel V.
AU - Sakai, Seiji
AU - Entani, Shiro
AU - Matsumoto, Yoshihiro
AU - Naramoto, Hiroshi
PY - 2011/5/18
Y1 - 2011/5/18
N2 - Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well.
AB - Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well.
UR - http://www.scopus.com/inward/record.url?scp=79955710878&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.04.016
DO - 10.1016/j.cplett.2011.04.016
M3 - Article
AN - SCOPUS:79955710878
SN - 0009-2614
VL - 508
SP - 86
EP - 89
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -