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Issue 24, 2010
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DFT/CC investigation of physical adsorption on a graphite (0001) surface

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Abstract

The physical adsorption of molecules (C2H2, C2H4, C2H6, C6H6, CH4, H2, H2O, N2, NH3, CO, CO2, Ar) on a graphite substrate has been investigated at the DFT/CC level of theory. The calculated DFT/CC interaction energies were compared with the available experimental data at the zero coverage limit. The differences between the DFT/CC results and experiment are within a few tenths of kJ mol−1 for the most accurate experimental estimates (Ar, H2, N2, CH4) and within 1–2 kJ mol−1 for the other systems (C2H2, C2H4, C2H6, C6H6, CO, CO2). For watergraphite and ammoniagraphite complexes, DFT/CC predicts interaction energies of 13 kJ mol−1 in good accord with the DF-DFT-SAPT and DFT-D calculations. The relevance of the results obtained with the coronene model for the description of the physisorption on graphite surface was also studied.

Graphical abstract: DFT/CC investigation of physical adsorption on a graphite (0001) surface

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Supplementary files

Article information


Submitted
19 Jan 2010
Accepted
31 Mar 2010
First published
28 Apr 2010

Phys. Chem. Chem. Phys., 2010,12, 6438-6444
Article type
Paper

DFT/CC investigation of physical adsorption on a graphite (0001) surface

M. Rubeš, J. Kysilka, P. Nachtigall and O. Bludský, Phys. Chem. Chem. Phys., 2010, 12, 6438
DOI: 10.1039/C001155J

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