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应用密度泛函理论中的B3LYP方法对Ti_(n-m)Zr_mO_(2n)(n=2-7,0≤m≤n)团簇的基态几何结构、相对稳定性和电子结构进行了理论研究.结果表明,与桥氧链接的Ti原子被Zr原子取代后形成的混合团簇较为稳定;在团簇尺寸一定的条件下(即n相同),随着Zr原子数m的增加,团簇的结合能基本呈线性增大,团簇的稳定性增强;Ti、Zr、O原子之间发生了电荷转移现象,形成了稳定的Ti-O-Zr键.
The B3LYP method of density functional theory was used to study the ground state geometry, relative stability and electronic structure of Ti_ (nm) Zr_mO_ (2n) (n = 2-7,0≤m≤n) clusters. It is shown that the mixed clusters formed by substitution of Ti atoms by bridged oxygen with Zr atoms are relatively stable. With the increase of the number of zirconium atoms m, the binding energy The results show that the stability of the clusters increases with the increase of the size of the matrix. The charge transfer phenomenon occurs between the Ti, Zr and O atoms and a stable Ti-O-Zr bond is formed.