Structure and Stability of the Water−Graphite Complexes
The interaction of the water molecule with benzene, polycyclic aromatic hydrocarbons, graphene, and graphite is investigated at the density-functional/coupled-cluster (DFT/CC) level of theory. The accuracy of the DFT/CC method is first demonstrated by a comparison of the various interaction energies...
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Published in | Journal of physical chemistry. C Vol. 113; no. 19; pp. 8412 - 8419 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
American Chemical Society
14.05.2009
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Subjects | |
Online Access | Get full text |
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Summary: | The interaction of the water molecule with benzene, polycyclic aromatic hydrocarbons, graphene, and graphite is investigated at the density-functional/coupled-cluster (DFT/CC) level of theory. The accuracy of the DFT/CC method is first demonstrated by a comparison of the various interaction energies on the potential energy surface of water−benzene, water−naphthalene, and water−anthracene complexes with the data calculated at the coupled-cluster level at the basis set limit. The potential energy surface of water−graphene and water−graphite is relatively flat with diffusion barriers of about 1 kJ/mol. The structure with both hydrogen atoms of water pointing toward the graphene plane (denoted as a circumflex structure) above the center of the six-member ring is the global minimum characterized with an electronic interaction energy of −13 and −15 kJ/mol for graphene and graphite, respectively. The OH···π complexes (with one OH pointing toward the surface and the other OH being oriented along the surface) are up to 2 kJ/mol less stable than the circumflex complexes of water on graphene/graphite, depending on the position of the oxygen atom. |
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ISSN: | 1932-7447 1932-7455 |
DOI: | 10.1021/jp901410m |