Počet záznamů: 1

Structure and stability of the water - graphite complexes

  1. 1.
    0326297 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    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
    Grant CEP: GA MŠk LC512; GA AV ČR IAA400550613
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: water-graphite * DFT * coupled-cluster calculations * interaction energy
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.224, rok: 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.
    Trvalý link: http://hdl.handle.net/11104/0173439