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| Content Provider | PubMed Central |
|---|---|
| Author | Wang, Yixuan Xu, Zhenfeng Moe, Yin N. |
| Copyright Year | 2012 |
| Abstract | In order to asses performance of the LDA in describing physisorption on graphene, adsorptions of TCNE, TCNQ, TNF, TTF, and DMPD as well as four benzene derivatives on C54H18 and C110H30 were explored with a variety of DFTs such as MPWB1K, M06-2X, PBE-D and LSDA. Although it is well known that the LDA considerably overestimate non-covalent interaction, the LSDA predicted adsorption energies except for TCNE on C110H30 are systematically lower than those from the M06-2X by 0.4–3.2 kcal/mol, and they are more significantly lower than those from the PBE-D for all the molecules by 3–6 kcal/mol. However, the LSDA adsorption energy sequence is consistent with that from the PBE-D, TNF~TCNQ>TCNE~DMPD>TTF. Moreover, the domain interaction between the electron donor and acceptor molecules with graphene through cooperative π···π, C-H···π and N-H···π were visualized with sign(λ2)×ρ, and the relationships between the binding energy with London force, molecular electronegativity, and frontier orbital level were extensively discussed. |
| Related Links | http://dx.doi.org/10.1016/j.chemphys.2012.08.008 |
| Ending Page | 85 |
| Page Count | 8 |
| Starting Page | 78 |
| File Format | |
| ISSN | 03010104 |
| Journal | Chemical physics |
| Volume Number | 406 |
| Language | English |
| Publisher Date | 2012-10-01 |
| Access Restriction | Open |
| Subject Keyword | Physical and Theoretical Chemistry Physics and Astronomy(all) Research in Higher Education |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Physical and Theoretical Chemistry |
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