| 19399823 |
Rubes M, Bludsky O: DFT/CCSD (T) investigation of the interaction of molecular hydrogen with carbon nanostructures. Chemphyschem. 2009 Aug 3;10(11):1868-73.
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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