标题:Structural, electronic and magnetic properties of 8-hydroxyquinoline-based small molecules TMQx(TM=Cr, Mn, Fe, Co, Ni, Cu, Zn, and x=2 or 3)
作者:Yuan, Huimin ;Jiang, Feng ;Xie, Wanfeng ;Zhang, Xijian ;Pang, Zhiyong ;Han, Shenghao
作者机构:[Yuan, Huimin ;Jiang, Feng ;Xie, Wanfeng ;Zhang, Xijian ;Pang, Zhiyong ;Han, Shenghao ] School of Physics, State Key Laboratory of Crystal Materials, 更多
通讯作者:Pang, Zhiyong
来源:Physica E: Low-Dimensional Systems and Nanostructures
出版年:2015
卷:70
页码:77-83
DOI:10.1016/j.physe.2015.02.026
摘要:The structural, electronic and magnetic properties of 8-hydroxyquinoline-based small molecules TMQx(TM=Cr, Mn, Fe, Co, Ni, Cu and Zn, and x=2 or 3) are systemically studied from first principles. These small molecules are spin-polarized semiconductors except for NiQ2, ZnQ2, and CoQ3. For TMQ2, the magnetic moments can be expressed as 8-nμB(n is the number of 3d electrons of TM ions. For Mn, Fe, Co, and Ni, n=5, 6, 7, and 8 respectively) and 10-nμB(n=9 and 10 for Cu and Zn, respectively). For TMQ3, the magnetic moments can be expressed as 6-nμB(n=3, 4, 5, 6 for Cr, Mn, Fe, and Co, respectively). The magnetism can be explained by the spin-polarized filling of splitting d orbitals on the basis of the crystal field theory. This provides theoretical insight for better understanding of 8-hydorquinoline-based complexes (TMQx).
© 2015 Elsevier B.V. All rights reserved.
收录类别:EI
资源类型:期刊论文
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