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

Authors
  • Rubes, Miroslav
  • Bludský, Ota
Type
Published Article
Journal
ChemPhysChem
Publisher
Wiley (John Wiley & Sons)
Publication Date
Aug 03, 2009
Volume
10
Issue
11
Pages
1868–1873
Identifiers
DOI: 10.1002/cphc.200900057
PMID: 19399823
Source
Medline
License
Unknown

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 H(2) 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 H(2) molecule is mostly stabilized inside the tube with an estimated binding energy of 7.2 kJ mol(-1).

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