原子与分子物理学报2006，Vol.23Issue(5)：926-932,7.
聚铜络合物[Cu(L)μ-1,3-N3]n(ClO4)n的密度泛函计算及磁性研究
Density functional calculation and magnetic properties study on [Cu(L)μ-1,3-N3]n(ClO4)n(L=tridentate Schiff base)
摘要
Abstract
Based on density functional theory (DFT) with the generalized gradient approximation (GGA) and a full-potential linearized augmented plane wave (FP-LAPW) method, the calculation of the electronic structures and the magnetic properties on [Cu(L)μ-1,3-N3]n(ClO4)n, where L is the tridentate Shiff base, has been performed. The results of magnetic moment calculation indicate:① the total magnetic moment of a cell is 1.00 μB; ②the Cu atom has a largest magnetic moment of 0.531 μB;③the contributions of the total magnetic moment mostly come from the central Cu atom and its first coordination N atoms. By studying the density of states (DOS) of the Cu atom and the N atoms, the magnetism of the Cu atom and the N atoms mainly coming from the Cu 3d orbital and the N 2p orbital respectively is revealed; the hybridizations occurring between the d orbital of the central Cu atom and the p orbital of the azido terminal nitrogen atoms are found; a spin delocalization from the Cu atom towards the N atoms of the azido terminal is also found. Through the azido pathway, the spin delocalization makes the neighboring Cu atoms having ferromagnetic interaction.关键词
铜络合物/叠氮/磁相互作用/孔恩-沈吕九方程Key words
Cu(Ⅱ) complex,azido,magnetic interaction, Kohn-Sham equation分类
数理科学引用本文复制引用
姚仲瑜,张月胜..聚铜络合物[Cu(L)μ-1,3-N3]n(ClO4)n的密度泛函计算及磁性研究[J].原子与分子物理学报,2006,23(5):926-932,7.基金项目
国家自然科学基金(90103034,20490210) （90103034,20490210）
