Počet záznamů: 1

DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures

  1. 1.
    0332530 - UOCHB-X 2010 RIV DE eng J - Článek v odborném periodiku
    Rubeš, Miroslav - Bludský, Ota
    DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures.
    ChemPhysChem. Roč. 10, č. 11 (2009), s. 1868-1873 ISSN 1439-4235
    Grant CEP: GA AV ČR IAA400550613; GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: molecular hydrogen * physisorption * graphene * nanotubes
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.453, rok: 2009

    The interaction of molecular hydrogen with carbon nanostructures is investigated within the DFT/CC correction scheme. The DFT/CC results are compared with the benchmark calculations at the CCSD(T) level of theory for benzene and naphthalene, and at the MP2 level for the more extended systems. The results for H2 adsorbed on graphene as well as single-wall carbon nanotubes (SWCNT) are presented. The DFT/CC binding energy on graphene of 5.4 kJ/mol is in good agreement with experiment (5.00+-0.05 kJ/mol). For (10,10)-SWCNT, the H2 molecule is mostly stabilized inside the tube with an estimated binding energy of 7.2 kJ/mol.
    Trvalý link: http://hdl.handle.net/11104/0177770