TY  - JOUR
AU  - Caciuc, V.
AU  - Atodiresei, N.
AU  - Callsen, M.
AU  - Lazic, P.
AU  - Blügel, S.
TI  - Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view
JO  - Journal of physics / Condensed matter
VL  - 24
SN  - 0953-8984
CY  - Bristol
PB  - IOP Publ.
M1  - PreJuSER-23153
SP  - 424214
PY  - 2012
N1  - Record converted from VDB: 12.11.2012
AB  - We have performed a systematic semi-empirical and ab initio van der Waals study to investigate the bonding mechanism of benzene (C(6)H(6)), triazine (C(3)N(3)H(3)) and borazine (B(3)N(3)H(6)) adsorbed on graphene and a single boron nitride (BN) sheet. The two semi-empirical approaches used to include the van der Waals (vdW) interactions in our density functional theory (DFT) calculations suggest that the strength of the molecule-surface interaction corresponds to a strong physisorption with no net charge transfer between the molecules and the corresponding substrates. This observation is strengthened by the use of first-principles non-local correlation vdW-DF functionals which provide a sound physical basis to include vdW interactions in DFT calculations. In particular we have employed two flavors of vdW-DF functionals which enabled us to determine the role of the non-local correlation effects in the molecule-surface bonding mechanism which cannot be assessed by using only semi-empirical vdW methods. Our study also reveals that the strength of the molecule-surface interaction can be influenced by the electronegativity of the B, C and N atoms.
LB  - PUB:(DE-HGF)16
C6  - pmid:23032913
UR  - <Go to ISI:>//WOS:000309956300015
DO  - DOI:10.1088/0953-8984/24/42/424214
UR  - https://juser.fz-juelich.de/record/23153
ER  -