CAJ | 학술논문

应用密度泛函理论中的B3LYP方法对Tin-mZrmO2n(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。
응용밀도범함이론중적B3LYP방법대Tin-mZrmO2n(n=2-7,0≤m≤n)단족적기태궤하결구、상대은정성화전자결구진행료이론연구。결과표명,여교양련접적Ti원자피Zr원자취대후형성적혼합단족교위은정；재단족척촌일정적조건하(즉n상동),수착Zr원자수m적증가,단족적결합능기본정선성증대,단족적은정성증강；Ti、Zr、O원자지간발생료전하전이현상,형성료은정적Ti-O-Zr건。
The geometrical configurations, stability and electronic structures of the Tin-mZrmO2n(n=2-7, 0≤m≤n) clusters have been investigated by using B3LYP method of density functional theory (DFT). The calculat-ed results show that the most stable structures for Tin-mZrmO2n clusters can be obtained by substituting Ti atoms connected to bridging oxygen atoms with Zr atoms. The mixed Tin-mZrmO2n clusters are more stable than TinO2n clusters. For the same size Tin-mZrmO2n clusters (n is the same), the binding energies increase approximately linearly with the increase of the number of Zr atoms, which means the Tin-mZrmO2n cluster with more Zr atoms is relatively more stable. The charge transfer occurs among Ti, Zr and O atoms, indicating the formation of Ti-O-Zr bond in the mixed Tin-mZrmO2n clusters.