标题:Structural, electronic and magnetic properties of 8-hydroxyquinoline-based small molecules TMQ(x) (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] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 25010 更多
通讯作者:Pang, ZY
通讯作者地址:[Pang, ZY]Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
来源:PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
出版年:2015
卷:70
页码:77-83
DOI:10.1016/j.physe.2015.02.026
关键词:Organic semiconductor; Magnetic small molecule; Spin polarization;; Density functional theory; Crystal field theory
摘要:The structural, electronic and magnetic properties of 8-hyclroxyquinoline-based small molecules TMQ(X) (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 NiQ(2), ZnQ(2), and CoQ(3). For TMQ(2), the magnetic moments can be expressed as 8-n mu(B) (n is the number of 3d electrons (ATM ions. For Mn, Fe, Co, and Ni, n=5, 6, 7, and 8 respectively) and 10-n mu(B) (n=9 and 10 for Cu and Zn, respectively). For TMQ(3), the magnetic moments can be expressed as 6-n mu(B) (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 (TMQ(x)). (C) 2015 Elsevier B.V. All rights reserved.
收录类别:SCOPUS;SCIE
WOS核心被引频次:2
Scopus被引频次:2
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84924086062&doi=10.1016%2fj.physe.2015.02.026&partnerID=40&md5=386330e0f458ed502dc46a55701cbd3f
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