Adsorption of Carbon Tetrahalides on Coronene and Graphene
| Autor: | Il Seung Youn, In Kee Park, Miran Ha, Seung Kyu Min, Nannan Li, Joonho Lee, Jenica Marie L. Madridejos, Chunggi Baig, Kwang S. Kim, Michael Filatov, Geunsik Lee, Dong Yeon Kim |
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| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
Halogen bond 010304 chemical physics Graphene Binding energy 02 engineering and technology Carbon nanotube Electron acceptor 021001 nanoscience & nanotechnology 01 natural sciences Coronene Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Electron transfer chemistry.chemical_compound General Energy chemistry law Computational chemistry 0103 physical sciences Physical chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 121:14968-14974 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.7b04939 |
| Popis: | Since carbon tetrahalides CX4 (X = Cl/Br) are adsorbed on carbon nanotubes and graphene sheets, we have studied the structures, adsorption energies, and electronic properties of CX4 adsorbed on benzene, coronene, and graphene using dispersion corrected density functional theory (DFT) with hybrid functionals. As compared with the benzene–CX4 complexes (with binding energy of ∼14/15 kJ/mol) where electrostatic energy is significant due to the halogen bonding effect, the graphene–CX4 complexes show about three times the benzene–CX4 binding energy (∼40/45 kJ/mol) where the dispersion interaction is overwhelming with insignificant electrostatic energy. Since the X atoms in CX4 are slightly positively charged and the X atom’s ends are particularly more positively charged due to the σ-hole effect, CX4 behaves as an electron acceptor. This results in electron transfer from locally negatively charged C sites of benzene/coronene to CX4. In contrast, no electron transfer occurs from graphene to CX4 because of the la... |
| Databáze: | OpenAIRE |
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