RuSi_n(n=1～6)团簇的结构、稳定性和电子性质的密度泛函研究  

Geometries,stabilities and electronic properties of the RuSi_n(n =1-6)cluster: A density functional investigation

作　　者：侯茹[1] 李书婷[1] 牛峰[1] 屈小惠 谢楠[1] 郭平[2] 

机构地区：[1]商洛学院电子信息与电气工程学院,商洛726000 [2]西北大学物理系,西安710069

出　　处：《原子与分子物理学报》2016年第2期252-258,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学青年基金项目(10904123);陕西省教育厅自然科学基金项目(09JK417);商洛学院科研项目(13SKY017)

摘　　要：运用杂化密度泛函理论方法在（U）B3LYP/Lan L2DZ水平研究了Ru Sin（n=1~6）团簇体系的稳定结构及电子性质.结果发现：Ru Sin（n=1~6）团簇基本保持了纯硅团簇的框架.对原子平均束缚能和分裂能的计算表明,Ru Si6团簇是Ru Sin（n=1~6）团簇中热力学稳定性最强的.对自然电荷分布的研究结果发现,Ru Sin（n=2,4~6）团簇的最低能结构出现电荷反转现象.HOMO-LUMO能隙的研究结果表明掺入钌原子后团簇的化学活性增强了,且Ru Si的化学活性是Ru Sin（n=1~6）团簇最强的.通过对团簇磁矩的研究发现,Ru Si和Ru Si3团簇具有了磁性,其余团簇的总磁矩为零,且Ru Sin（n=1~6）团簇中各原子对团簇总磁矩的贡献不同.The geometric structures, stabilities and electronic properties of the Nb2Sin （n = 1 -6） clusters are in- vestigated computationally by density functional method at the （U）B3LYP/LanL2DZ level. The lowest -energy structures are obtained. The results indicate that lowest - energy structure of RuSin （ n = 2 ~ 6） clusters keeps the similar framework as the lowest - energy structure of Sin （ rt = 3 ~ 7 ） clusters. The calculated atomic averaged binding energies and fragmentation energies manifest that thermodynamic stability of the RuSi6 cluster is the strongest in the RuSin （ n = 1 - 6） clusters. Meanwhile, natural populations indicate that charges transfer mainly from Ru atoms to Si atom in the lowest - energy RuSin （ n = 1, 3 ） clusters, while RuSin （ n = 2, 4 ~ 6） clusters are in reverse. The HOMO - LUMO gaps of the RuSin （ n = 1 - 6 ） clusters indicate that the chemical activity of the RuSin （n = 4 -6） clusters is stronger than that of the pure Sin （n = 4 -6）, and the chemical activity of the RuSi cluster is strongest in the RuSin （ n = 1 ~ 6） clusters. The total magnetic moments of the RuSi and RuSi3 clusters are 2.0 txR, but those of the RuSin （n = 2,4- 6） clusters are zero.

关 键 词：密度泛函理论 Ru Sin(n=1~6)团簇 几何构型 电子性质 磁性 

分 类 号：O561.1[理学—原子与分子物理]