Theory Study of the Adsorption of Hydrocyanic Acid onto Small Silver Clusters

• 作 者: HU Jian-Ming WANG Da-Chuan ZHA
• 机 构: CommandAcademyofFuzhou,CollegeofChemistryandChemicalEngineering,SpecialPoliceofChina,FujianProvincia
• 出 处: 结构化学
• 发表日期: 2014年2期
• 关键词: 吸附作用 银团簇 氢氰酸 密度泛函理论 HCN 相互作用 伸缩频率 最大值 density functional theory HCN adsorption
• 基金项目: The project was supported by the National Natural Science Foundation of China （21203027, 21073035, 21373048）,and Funds of Fujian Province （2012J01032, 2012J01041 ） and Fuzhou University （2012-XQ-11 ）

Density functional theory calculations have been performed to study the interaction of small silver clusters, Ag2 ~Ag9, with HCN. The adsorption of HCN on-top site of the silver cluster, among various possible sites, is energetically preferred. The adsorp