DFT/CCSD(T) Investigation of the Interaction of Molecular Hydrogen with Carbon Nanostructures

Authors

  • Miroslav Rubeš,

    1. Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, ASCR, Flemingovo nám. 2, CZ-16610, Prague (Czech Republic), Fax: (+420) 220 410 320
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  • Ota Bludský Dr.

    1. Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, ASCR, Flemingovo nám. 2, CZ-16610, Prague (Czech Republic), Fax: (+420) 220 410 320
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Abstract

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 DFT/CC method offers a reliable alternative to the highly correlated ab initio calculations at a cost comparable to the standard DFT method. 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−1 is in good agreement with experiment (5.00±0.05 kJ mol−1). For (10,10)-SWCNT, the H2 molecule is mostly stabilized inside the tube with an estimated binding energy of 7.2 kJ mol−1.

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