Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes
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- Takao Tsuneda
- Fuel Cell Nanomaterials Center, University of Yamanashi, Kofu 400-0021, Japan
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- Takeshi Sato
- Photon Science Center, University of Tokyo, Tokyo 113-8656, Japan
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- Michio Katouda
- Computational Molecular Science Research Team, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 650-0047, Japan
書誌事項
- 公開日
- 2017-04-13
- 資源種別
- journal article
- DOI
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- 10.1021/acs.jpcc.6b13002
- 公開者
- American Chemical Society (ACS)
この論文をさがす
説明
The physisorption of an acetone molecule on hexagonal graphene nanoflakes with increasing size has been investigated using a variety of quantum chemical methods capable of describing weak intermolecular interactions: coupled-cluster theory (CCSD and CCSD(T)), second-order Moller–Plesset perturbation theory with and without spin-component scaling (SCS-MP2 or standard MP2), long-range corrected density functional theory combined with a van der Waals functional (LC-BOP+ALL), meta-generalized gradient approximation functionals (M06-2X and M05-2X), and the dispersion augmented self-consistent-charge density functional tight-binding (SCC-DFTB-D) method. Our benchmark results for model systems as large as dicircumcoronene C96H24 have confirmed the suitability of the SCS-MP2 method for this specific system and the satisfactory performance of the computationally much more economical semiempirical SCC-DFTB-D method. The latter delivers a qualitatively accurate description of physisorption for flakes containing more...
収録刊行物
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- The Journal of Physical Chemistry C
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The Journal of Physical Chemistry C 121 (16), 8999-9010, 2017-04-13
American Chemical Society (ACS)
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詳細情報 詳細情報について
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- CRID
- 1360004233134539776
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- ISSN
- 19327455
- 19327447
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- 資料種別
- journal article
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- データソース種別
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- Crossref
- KAKEN
- OpenAIRE
