摘要： We have performed a systematic semi-empirical and ab initio van der Waals study to investigate the bonding mechanism of benzene (C6H6), triazine (C3N3H3) and borazine (B3N3H6) 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. 其他題名： JPhysCM 其他題名： J. Phys.: Condens. Matter 出版者： England: IOP Publishing 出版日期： 2012-10-24 出處： Journal of physics. Condensed matter, 2012-10, Vol.24 (42), p.424214-10 資源來源： Institute of Physics (IOP) Journals 版權： 2012 IOP Publishing Ltd 識別號： ISSN: 0953-8984 識別號： ISSN: 1361-648X 識別號： EISSN: 1361-648X 識別號： DOI: 10.1088/0953-8984/24/42/424214 識別號： PMID: 23032913 識別號： CODEN: JCOMEL
