Ab Initio Study of Water Clusters Adsorption on Graphite Surface

Abstract:

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.

• Periodical: Advanced Materials Research (Volumes 105-106)
• Pages: 499-501
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.105-106.499
• Online since: April 2010
• Authors: Bing Bing Fan, Hai Long Wang, Li Guan, De Liang Chen, Rui Zhang
• Keywords: Binding Energy, Graphite Surface, Hydrogen Bond, Water Molecule

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