钒掺杂硫化锌团簇稳定性和磁性质研究
Researches on the stability and magnetic property of V-doped ZnS clusters

本文采用密度泛函理论研究了V原子单掺杂和双掺杂(ZnS)12团簇的几何结构和能量稳定性。我们考虑了三种掺杂方式：替代掺杂，外掺杂和内掺杂。单掺杂时，替代掺杂团簇是最稳定结构，而对于双掺杂，外掺杂团簇是最稳定结构。团簇磁矩主要来自V-3d态的贡献，4s和4p态也贡献了一小部分磁矩。由于轨道杂化，相邻的Zn和S原子上也产生少量自旋。结果显示V原子间的磁性耦合是短程相互作用。相邻V原子之间的磁性耦合由直接的V-V反铁磁耦合和两个V和S原子之间通过p-d杂化产生的铁磁耦合这两中相互作用的竞争来决定。
The structure and magnetic properties of (ZnS)12 clusters doped with one and two V atoms have been studied in term of a first-principles method. Substitutional, exohedral, and endohedral doping are considered. The substitutional isomer is found to be most favorable in energy for monodoped clusters, while the exohedral isomers are found to be most favorable for bidoped clusters. The magnetic moment is mainly contributed by the 3d component of V atom, while the 4s and 4p orbitals also have certain contributions. Due to the hybridization interaction, a small magnetic moment is induced in nearest neighboring S and Zn atoms. The result means that magnetic coupling between the two Cr atoms is short-ranged.