| 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 Author | Yao, KL(klyao@hust.edu.cn) |
| 2004-01-15 | |
| Source Publication | COMMUNICATIONS IN THEORETICAL PHYSICS
 |
| ISSN | 0253-6102 |
| Volume | 41Issue:1Pages:119-122 |
| Abstract | 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. |
| Keyword | organic magnet electronic structure |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Physics |
| WOS Subject | Physics, Multidisciplinary |
| WOS ID | WOS:000188439700024 |
| Publisher | INT ACADEMIC PUBL |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/81091 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Yao, KL |
| Affiliation | 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 |
| 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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