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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
Corresponding AuthorYao, KL(klyao@hust.edu.cn)
2004-01-15
Source PublicationCOMMUNICATIONS IN THEORETICAL PHYSICS
ISSN0253-6102
Volume41Issue:1Pages:119-122
AbstractThe 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.
Keywordorganic magnet electronic structure
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000188439700024
PublisherINT ACADEMIC PUBL
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81813
Corresponding AuthorYao, KL
Affiliation1.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
Recommended Citation
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.
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