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)
文献类型：期刊论文
| 作者 | K. L. Yao ; L. Q. Wang ; Z. L. Liu ; W. D. Zou ; S. J. Luo ; F. X. Zu ; L. Zhu |
| 刊名 | Communications in Theoretical Physics
 |
| 出版日期 | 2004 |
| 卷号 | 41期号:1页码:119-122 |
| 关键词 | organic magnet electronic structure coupled organic ferromagnets nitronyl nitroxide density model |
| ISSN号 | 0253-6102 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35682]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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