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.

关键词： Water molecules Graphite surface Binding energy Hydrogen-bond

作者: Bingbing Fan Hailong Wang Li Guan Deliang Chen Rui Zhang

作者单位: School of Materials Science and Engineering, Zhengzhou University, Henan 450001, P.R.China; Center o School of Materials Science and Engineering, Zhengzhou University, Henan 450001, P.R.China School of Materials Science and Engineering, Zhengzhou University, Henan 450001, P.R.China; Zhengzho

会议类型: 国际会议

会议名称: The Sixth China International Conference on High-Performance Ceramics(第六届中国先进陶瓷国际研讨会(CICC-6))

会议地点: 哈尔滨

会议语种:英文

页码: 499-501

在线出版日期: 2009-08-16（万方平台首次上网日期，不代表论文的发表时间）