期刊
CHEMICAL PHYSICS LETTERS
卷 498, 期 4-6, 页码 345-348出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.09.008
关键词
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资金
- Deutsche Forschungsgemeinschaft through the Center for Functional Nanostructures (CFN) [C3.3]
- Ministry of Science, Research
- Arts of Baden-Wurttemberg [Az: 7713.14-300]
Interactions of a primary alcohol molecule, methanol (MeOH) or ethanol (EtOH), with the outer (exohedral) and inner (endohedral) sides of various armchair single-walled carbon nanotubes (SWCNTs), with diameters from 0.53 to 1.62 nm, are investigated by means of density functional theory including an empirical energy correction for dispersion (DFT-D). In a previous computational study, the accuracy of this DFT-D approach was demonstrated by benchmarking it to high-level wavefunction calculations on model systems for the SWCNT-MeOH interaction. In the present study, for both alcohols, endohedral adsorption sites are found to be favoured over the exohedral ones. (C) 2010 Elsevier B.V. All rights reserved.
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