论文标题
二龙在扩展的碳网络Fe2c6和Fe2c12中的电子和磁性来自第一原理
Electronic and magnetic properties of diiron in extended carbon networks Fe2C6 and Fe2C12 from first principles
论文作者
论文摘要
从密度的功能性DFT研究中，二龙（Fe对）有助于晶体化学基本原理（Fe对），在分子二烷二氮 - 核糖核苷FE2（CO）9和二龙 - 单核-Carbide FE2C碳化物中都熟悉，嵌入在六边形的C6 C6子结构中。一方面，生成的Fe2c6和Fe2C12比单手纸胶体更具有凝聚力，另一方面，从Hexa-C6到Dodeca-C12的凝聚力越来越大。从能量差异来看，基态是自旋偏置的SP，而不是非自旋偏振的NSP构型，并且被鉴定为铁磁与更高的能量抗铁磁假说。 Fe和C上磁电荷密度的投影表明，FE仅带有磁矩，而碳则收到Fe的电荷，如电子定位函数ELF 3D和2D映射所示。 SP构型诱导了扩大的C/A六角形比，而NSP与NSP相比，而A（HEX。）由于刚性C6碳亚结构网络而保持恒定，从而产生各向异性磁磁量响应。从本质上是由于平面二烯基本上引起的，是从状态EOS的能量体积（E，V）NSP和SP方程讨论的，以及磁化磁化变化（FE-FE）等数量（例如体积和D（Fe-Fe））。
From density functional DFT investigations helped with crystal chemistry rationale, diiron (pairs of Fe), mostly known in molecular diiron nona-carbonyl Fe2(CO)9 and diiron-mono-carbide Fe2C carbide, are embedded in hexagonal C6 substructures. Generated Fe2C6 and Fe2C12 are shown to be more cohesive than the mono-carbide on one hand, and increasingly cohesive from hexa- C6 to dodeca- C12 on the other hand. From energy differences, the ground state is spin-polarized SP, versus a non-spin-polarized NSP configuration, and identified as ferromagnetic versus a higher energy anti-ferromagnetic hypothesis. The projection of the magnetic charge density on Fe and C, shows that only Fe carries the magnetic moment, while carbon receives charges from Fe as illustrated by the electron localization function ELF 3D and 2D mapping. SP configuration induces an enlarged c/a hexagonal ratio, versus NSP, while a(hex.) remains constant thanks to the rigid C6 carbon substructure network, resulting in an anisotropic magneto-volume response. This feature, essentially due to in-plane diiron, is discussed from the energy-volume (E, V) NSP and SP equations of state EOS and derived quantities like volume- and d(Fe-Fe)- changes of the magnetization.
