Ab Initio Study of Water Clusters Adsorption on Graphite Surface

Abstract:

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Using the density functional theory method, we have characterized the geometrical structures and adsorption energy of water clusters adsorption on graphite surface. When one water molecule inter- acts with graphite surface, one of the H-O bonds formed hydrogen-bond with carbon atom in graphite sheet; in the two water molecules structure, the linear dimmer nearly parallel to the graphite surface, and also formed the hydrogen-bond; when the number of water molecules increased to six, all the H-O bond that point to the graphite surface has formed Hydrogen-bond with it. The binding energy of the water clusters with a graphite surface depends only on the number of water molecules that form hydrogen bond.

Info:

Periodical:

Advanced Materials Research (Volumes 105-106)

Edited by:

Wei Pan and Jianghong Gong

Pages:

499-501

DOI:

10.4028/www.scientific.net/AMR.105-106.499

Citation:

B. B. Fan et al., "Ab Initio Study of Water Clusters Adsorption on Graphite Surface ", Advanced Materials Research, Vols. 105-106, pp. 499-501, 2010

Online since:

April 2010

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Price:

$35.00

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