氧化锡表面的原子簇模型计算  

Calculation on Cluster Models of SnO_2(110) Surface

作　　者：吴雄[1] 苏克和[1] 

机构地区：[1]西北工业大学化工系,西安710072

出　　处：《物理化学学报》1996年第4期357-360,共4页Acta Physico-Chimica Sinica

基　　金：航空科学基金

摘　　要：Cluster models 0of SnO2(110) face and oxygen vacancies and oxygen adsorption on its surface have been calculated by EHMO method. The results show that a tin atom.with a coordination number of four is the adsorption center, because the total energy of cluster model becomes lower when an oxygen atom adsorpts on the tin atom with a coordination number of four. The tin atom with this coordination number gains and loses electrons more easily than tin atoms with a coordination number of five. All tin atoms in the cluster of SnO2(110) face are Sn4+.Cluster models 0of SnO2(110) face and oxygen vacancies and oxygen adsorption on its surface have been calculated by EHMO method. The results show that a tin atom.with a coordination number of four is the adsorption center, because the total energy of cluster model becomes lower when an oxygen atom adsorpts on the tin atom with a coordination number of four. The tin atom with this coordination number gains and loses electrons more easily than tin atoms with a coordination number of five. All tin atoms in the cluster of SnO2(110) face are Sn4+.

关 键 词：氧化锡 表面结构 EHMO法 原子簇 

分 类 号：O614.432[理学—无机化学] O641.4[理学—化学]