本文采用第一性原理密度泛函理论系统的研究了V原子单掺杂和双掺杂(ZnO)12团簇的结构和磁性质.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O原子上也产生少量自旋.V原子掺杂团簇的总磁矩与掺杂位置有关,说明V掺杂(ZnO)12团簇在可调磁矩的磁性材料领域有潜在应用价值.%The structural and magnetic properties of (ZnO)12clusters doped with one (monodoped) and two (bidoped) V atoms have been studied in term of a first-principles method. Substitutional,exohedral,and en-dohedral doping are considered. The substitutional isomer is found to be most favorable in energy for monodoped clusters,while the exohedral isomer is found to be most favorable for bidoped clusters. The magnetic moments are contributed mainly by the 3d orbitals of V atom,and the 4s and 4p orbitals also have some contributions. Due to the hybridization interaction,a small magnetic moment is also induced in nearest neighboring O and Zn atoms. The total magnetic moments are different, which have potential utility in new material with tunable magnetic properties.
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