Cu吸附(SiO_2)_n(n=1—8)团簇几何结构和电子性质的密度泛函研究  

Study of structural and electronic properties of Cu-adsorbed (SiO_2)_n (n=1—8) clusters with the DFT

作　　者：孙建敏[1] 赵高峰[1] 王献伟[1] 杨雯[1] 刘岩[1] 王渊旭[1] 

机构地区：[1]河南大学计算材料科学研究所

出　　处：《物理学报》2010年第11期7830-7837,共8页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10804027)资助的课题~~

摘　　要：运用密度泛函理论下的广义梯度近似和交换关联函数对Cu吸附(SiO2)n(n=1—8)团簇的几何结构、电荷分布、稳定性和电子性质进行了较详细的研究,结果表明:Cu原子易于和带有悬挂键的Si原子作用并形成"铜岛膜";Cu吸附(SiO2)n团簇后Si原子失去电子能力减弱,O原子得到电子能力增强;Cu(SiO2)n(n=1—8)团簇与(SiO2)n(n=1—8)主体团簇稳定性上具有相似性,吸附Cu后团簇能隙明显降低,并接近近红外区域.Equilibrium geometries,charge distributions,stabilities,and electronic properties of the Cu-adsorbed （SiO2） n（n = 1—8） clusters are investigated by using the density functional theory in the generalized gradient approximation for exchange-correlation functional.The results show that the Ag atom preferably binds to silicon atom with dangling bond,and the incoming Ag atoms tend to cluster on the existing Ag cluster leading to the formation of Ag islands.Therefore the ability for Si to lose electron is weaker,while the ability for Si to gain electron is stronger.In addition,the energy gaps between the highest occupied and the lowest unoccupied molecular orbitals remarkably decrease compared with the pure （SiO2）n（n = 1—8） clusters,eventually approaching the near infrared radiation region.

关 键 词：密度泛函理论 Cu(SiO2)n(n=1—8)团簇 近红外吸收 

分 类 号：O562[理学—原子与分子物理]