title: Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view.
abstract: 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.
authors.affiliation: Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, 52425 Jülich, Germany. v.caciuc@fz-juelich.de
authors.forename: Vasile
authors.initials: V
authors.lastname: Caciuc
authors.forename: Nicolae
authors.initials: N
authors.lastname: Atodiresei
authors.forename: Martin
authors.initials: M
authors.lastname: Callsen
authors.forename: Predrag
authors.initials: P
authors.lastname: Lazić
authors.forename: Stefan
authors.initials: S
authors.lastname: Blügel
mesh_terms: D000042:Absorption; D001554:Benzene / Q000737:chemistry* / Q000378:metabolism; D001896:Boron Compounds / Q000737:chemistry* / Q000378:metabolism; D003198:Computer Simulation; D006108:Graphite / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D011789:Quantum Theory; D013816:Thermodynamics; D014227:Triazines / Q000737:chemistry* / Q000378:metabolism
chemical_list: D001896:Boron Compounds; D014227:Triazines; C017282:boron nitride; D006108:Graphite; C522695:borazine; D001554:Benzene