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DFT/CCSD(T) Investigation of the Interaction of Molecular Hydrogen with Carbon Nanostructures
Author(s) -
Rubeš Miroslav,
Bludský Ota
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900057
Subject(s) - carbon nanotube , binding energy , graphene , ab initio , computational chemistry , ab initio quantum chemistry methods , density functional theory , hydrogen molecule , hydrogen , chemistry , molecule , carbon fibers , materials science , atomic physics , nanotechnology , physics , organic chemistry , composite number , composite material
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 .