Mg12O12纳米线掺杂3过渡金属元素的第一性原理计算研究

基于密度泛函第一性原理计算，系统研究了Mg12O12笼状团簇组装一维纳米线及其掺杂3d族元素体系的几何结构与电子结构。结果表明：Mg12O12团簇组装一维纳米线为非磁性半导体，带隙值为3.16 eV；掺杂Sc和V后，体系由半导体转变为金属；掺杂Ti、Cr、Mn、Fe、Co、Ni、Cu后体系仍然保持半导体特性、但带隙值明显减小，而掺杂Zn时带隙值变化不大；掺杂V、Cr、Mn、Fe、Co、Ni、Cu后纳米线具有磁性。

The first-principles calculation of Mg12O12 nanowires doped with 3d transition metal elements

By using the first-principles calculations based on density functional theory, the geometrical and electronic structures of one-dimensional nanowires assembled by Mg12O12 cage clusters and the related systems doped with 3d transition metal elements are systematically studied. The results show that the Mg12O12 cluster-assembled one-dimensional nanowire is a non-magnetic semiconductor with a band gap of 3.16 eV; After doping Sc and V, the system changes from semiconducting to metallic; The system still maintains the semiconductor characteristics when doping Ti, Cr, Mn, Fe, Co, Ni and Cu, but the band gap decreases substantially, while the band gap changes little when doping Zn; Doping with V, Cr, Mn, Fe, Co, Ni, Cu makes the nanowires magnetic.