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)
	Yao, KL ; Wang, LQ ; Liu, ZL ; Zou, WD ; Luo, SJ ; Zu, FX ; Zhu, L
通讯作者	Yao, KL(klyao@hust.edu.cn)
	2004-01-15
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.
关键词	organic magnet electronic structure
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000188439700024
出版者	INT ACADEMIC PUBL
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81091
专题	中国科学院金属研究所
通讯作者	Yao, KL
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Yao, KL,Wang, LQ,Liu, ZL,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	Yao, KL.,Wang, LQ.,Liu, ZL.,Zou, WD.,Luo, SJ.,...&Zhu, L.(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	Yao, KL,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.