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Structure and stability of the water - graphite complexes
- 1.0326297 - ÚOCHB 2010 RIV US eng J - Journal Article
Rubeš, Miroslav - Nachtigall, Petr - Vondrášek, Jiří - Bludský, Ota
Structure and stability of the water - graphite complexes.
Journal of Physical Chemistry C. Roč. 113, č. 19 (2009), s. 8412-8419. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550613
Institutional research plan: CEZ:AV0Z40550506
Keywords : water-graphite * DFT * coupled-cluster calculations * interaction energy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.224, year: 2009
The interaction of the water molecule with benzene, polycyclic aromatic hydrocarbons, graphene, and graphite is investigated at the density-functional/coupled-cluster (DFT/CC) level of theory. The potential energy surface of water-graphene and water-graphite is relatively flat with diffusion barriers of about 1 kJ/mol. The structure with both hydrogen atoms of water pointing toward the graphene plane above the center of the six-member ring is the global minimum characterized with an electronic interaction energy of -13 and -15 kJ/mol for graphene and graphite, respectively.
Permanent Link: http://hdl.handle.net/11104/0173439
Number of the records: 1