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Bibliographic record number: 645272

Journal

Authors: Caciuc, Vasile; Atodiresei, Nicolae; Lazić, Predrag; Bluegel, Stefan
Title: Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view
( Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view )
Source: Journal of physics. Condensed matter (0953-8984) 24 (2012), 42; 424214-1-424214-10
Paper type: article
Keywords: Density functional theory; van der Waals interaction; molecule–surface interaction; graphene; boron nitride
( Density functional theory; van der Waals interaction; molecule–surface interaction; graphene; boron nitride )
Abstract:
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.
Project / theme: 098-0352828-2863
Original language: eng
Citation databases: Current Contents Connect (CCC)
MEDLINE
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL: http://iopscience.iop.org/0953-8984/24/42/424214/pdf/0953-8984_24_42_424214.pdf
http://iopscience.iop.org/0953-8984/24/42/424214/
Broj citata:
Altmetric:
DOI: 10.1088/0953-8984/24/42/424214
URL cjelovitog rada:
Google Scholar: Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view
Contrib. to CROSBI by: Damir Šokčević (Damir.Sokcevic@irb.hr), 3. Lis. 2013. u 16:25 sati
Remarks:
S.I. on van der Waals interactions in advanced materials.



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