Ab initio Study of Water Clusters Adsorption on Graphite Surface

摘要

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 interacts 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.