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| Home > Publications database > Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view > print |
| 001 | 23153 | ||
| 005 | 20180210132123.0 | ||
| 024 | 7 | _ | |2 pmid |a pmid:23032913 |
| 024 | 7 | _ | |2 DOI |a 10.1088/0953-8984/24/42/424214 |
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| 100 | 1 | _ | |0 P:(DE-Juel1)130583 |a Caciuc, V. |b 0 |u FZJ |
| 245 | _ | _ | |a Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view |
| 260 | _ | _ | |a Bristol |b IOP Publ. |c 2012 |
| 300 | _ | _ | |a 424214 |
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| 440 | _ | 0 | |0 3703 |a Journal of Physics: Condensed Matter |v 24 |x 0953-8984 |y 42 |
| 500 | _ | _ | |3 POF3_Assignment on 2016-02-29 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
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| 700 | 1 | _ | |0 P:(DE-Juel1)142375 |a Callsen, M. |b 2 |u FZJ |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Lazic, P. |b 3 |
| 700 | 1 | _ | |0 P:(DE-Juel1)130548 |a Blügel, S. |b 4 |u FZJ |
| 773 | _ | _ | |0 PERI:(DE-600)1472968-4 |a 10.1088/0953-8984/24/42/424214 |g Vol. 24, p. 424214 |p 424214 |q 24<424214 |t Journal of physics / Condensed matter |v 24 |x 0953-8984 |y 2012 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1088/0953-8984/24/42/424214 |
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