摘要
采用密度泛函理论框架下的广义梯度近似(DFT/GGA),对Sc_(13)团簇进行了几何结构优化,得到13原子钪团簇的基态结构为正二十面体(I_h),在此基础上对二十面体Sc_(13),Sc_(13)^(+1)和Sc_(13)^(-1)团簇的稳定性、电子结构和磁矩进行研究.结果发现Sc_(13),Sc_(13)^(+1)和Sc_(13)^(-1)团簇都在I_h结构时最稳定,该尺寸团簇的稳定性主要由二十面体密堆积构型决定;带电能使团簇的结构稍稍收缩从而使团簇的稳定性有所增强;团簇的键长和对称性对团簇的磁矩有很明显的影响.
By using the generalized gradient approximation (GGA) based on the density functional theory (DFT), many geometrical structures are optimized to obtain the ground state structure of Sc_(13) cluster. The binding energy analyses show that the icosahedron is preferred for Sc_(13) cluster. The stabilities, electronic structures, and magnetic moments of icosahedral Sc_(13), Sc_(13)^(+1) , and Sc_(13)^(-1) cluster are further investigated. The results indicate that I_h symmetry configuration is the most stable structure in four symmetrical icosahedrons for three classes of clusters, and their stabilities origin from the icosadedral compact arrangement other than the electronic shell affects. Moreover, the bond length analyses demonstrate that the geometrical structure would shrink and enhance the stability of clusters by introducing the electric charges. In addition, the magnetic moment of cluster is sensitive to the bond length and geometrical symmetry.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2009年第3期501-507,共7页
Journal of Atomic and Molecular Physics
基金
重庆市自然科学基金(CSTC,2008BB4253)
