ab initio study of electronic structure and magnetic properties of a novel two-dimensional copper (II)-radical complex Cu(NTTmPY)(2)(N-3)(2) (n)

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	ab initio study of electronic structure and magnetic properties of a novel two-dimensional copper (II)-radical complex Cu(NTTmPY)(2)(N-3)(2) (n)
	K. L. Yao; L. Q. Wang; Z. L. Liu; W. D. Zou; S. J. Luo; F. X. Zu; L. Zhu
	2004
发表期刊	Communications in Theoretical Physics
ISSN	0253-6102
卷号	41 期号:1 页码:119-122
摘要	The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmPy)(2)(N-3)(2)](n) (NITmPy = 2 - (3' - Pyridyl) - 4,4,5,5 - tetramethylimidazolin - 1 - oxyl - 3 - oxide). The total density of states (DOS) and the partial density of states (pDOS) are calculated to explain the electronic and the magnetic properties of [Cu(NTTmPy)(2)(N-3)(2)](n). It is found that [Cu(NTTmPy)(2)(N-3)(2)](n) is stable in the ferromagnetic state and the magnetic moment of the molecule mainly comes from the Cu atoms (0.518 mu(B)) with partial contribution from N, O atoms of nitronyl nitroxide radicals. There exist orbital hybridization between 3d orbital of Cu and p orbitals of N(1) (from pyridyl rings of the NITmPy ligands) and N(4) (from azido group) and the weak direct exchange interactions between Cu and 0 atoms of nitronyl nitroxides. In addition, the bridging carbon atom (C(6)) carries a significant negative spin density (-0.019mu(B)). The sign alternation of the magnetic moment along the pyridyl ring is obtained, which agrees with experiments.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn
关键词	Organic Magnet Electronic Structure Coupled Organic Ferromagnets Nitronyl Nitroxide Density Model
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35682
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,L. Q. Wang,Z. L. Liu,et al. ab initio study of electronic structure and magnetic properties of a novel two-dimensional copper (II)-radical complex Cu(NTTmPY)(2)(N-3)(2) (n)[J]. Communications in Theoretical Physics,2004,41(1):119-122.
APA	K. L. Yao.,L. Q. Wang.,Z. L. Liu.,W. D. Zou.,S. J. Luo.,...&L. Zhu.(2004).ab initio study of electronic structure and magnetic properties of a novel two-dimensional copper (II)-radical complex Cu(NTTmPY)(2)(N-3)(2) (n).Communications in Theoretical Physics,41(1),119-122.
MLA	K. L. Yao,et al."ab initio study of electronic structure and magnetic properties of a novel two-dimensional copper (II)-radical complex Cu(NTTmPY)(2)(N-3)(2) (n)".Communications in Theoretical Physics 41.1(2004):119-122.