Document Detail

Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view.
MedLine Citation:
PMID:  23032913     Owner:  NLM     Status:  In-Data-Review    
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.
Vasile Caciuc; Nicolae Atodiresei; Martin Callsen; Predrag Lazić; Stefan Blügel
Related Documents :
23869523 - Computational ir and 2d ir photon echo spectroscopy of both wild-type and double mutant...
23089463 - Synthesis and conformational studies of newly synthesized cis-2r,6c-distyryltetrahydro ...
16954613 - {2,5-bis[3-(tert-butylaminoxyl)phenyl]-1,1-dimethyl-3,4-diphenylsilole-kappao}bis(1,1,1...
Publication Detail:
Type:  Journal Article     Date:  2012-10-03
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  424214     Citation Subset:  IM    
Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, 52425 Jülich, Germany.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Vibrational properties of the polymeric spin crossover (SCO) Fe(ii) complexes [{Fe(4-amino-1,2,4-tri...
Next Document:  Heart rate, age and the risk of progression to kidney failure in patients with CKD.