Electronic and magnetic properties of ring-like Fe6 and Fe6@Si12 ...
2005年6月20日 · Electronic and magnetic properties of ring-like Fe 6 and Fe 6 @Si 12 were investigated using the frame work of density functional theory (DFT). We have demonstrated that Si 12 cluster can be stabilized by encapsulating transition metal atoms (TMAs), Fe atoms.
环状Fe6和Fe6@Si12团簇的电子和磁学特性,Physics Letters A - X …
使用密度泛函理论（DFT）的框架研究了环状 Fe 6 和 Fe 6 @Si 12 的电子和磁特性。 我们已经证明可以通过封装过渡金属原子 (TMAs)、Fe 原子来稳定 Si 12 簇。 自由Fe 6 簇的磁矩为3.67μ B 3.67 μ B ，Si 12 簇内封装的Fe 6 环的磁矩从2.9μ B 2.9 μ B 扩展到3.1μ B 3.1 μ B 。 这种减少可以用杂交现象来解释。 研究了基于封装在 Si 12 簇中的 Fe 原子的新型结构。 使用密度泛函理论（DFT）的框架研究了环状 Fe 6 和 Fe 6 @Si 12 的电子和磁特性。 我们已经证明可以通过封 …
Development of a new Lindqvist-like Fe6 cluster secondary …
2019年8月9日 · The novel Fe6 cluster can be used to build not only a homometallic MOF, but also a heterometallic MOF by introducing copper halide clusters to the reaction system. In particular, the heterometallic MOF achieved a skillful combination of Fe6 SBU and cuprous–halide clusters for the first time.
Bonding and Magnetism of Fe6−(C6H6)m, m = 1, 2
The 2S = 14 GS for Fe6−(C6H6)2 resembles a sandwich structure, with the metal Fe6 cluster separating the benzene rings that are bonded symmetrically on the two axial sites of Fe6. The binding is accounted for by electrostatic interactions and by 3d−π bonds, as revealed by the molecular orbitals.
Electronic and magnetic properties of ring-like Fe6 and Fe6@Si12 ...
2005年6月20日 · Electronic and magnetic properties of ring-like Fe6 and Fe 6 @Si 12 were investigated using the frame work of density functional theory (DFT). We have demonstrated that Si12 cluster can be stabilized by encapsulating transition metal atoms (TMAs), Fe atoms.
Effects of cluster–cluster interactions on the structure and …
1998年1月1日 · The structure and magnetic properties of the coupled Fe 6:Fe 6 cluster have been systematically studied with the density functional formalism, and the Kohn–Sham equation is solved self-consistently with the discrete variational method (DVM). It is found that as the intercluster distance decreases the clusters are deformed, which results in ...
Magnetic properties of the cyclic spincluster Fe6:bicine
The cluster Fe 6 (bicine) 6 forms an antiferromagnetically coupled ring structure of Fe III ions. The magnetic susceptibility is measured between 2 and 300 K and yields the exchange coupling of J / k B = - 27.5±0.5 K.
Electronic and magnetic properties of ring-like Fe6 and Fe6…
2005年6月1日 · Electronic and magnetic properties of ring-like Fe6 and Fe6@Si12 were investigated using the frame work of density functional theory (DFT). We have demonstrated that Si12 cluster can be...
The Influence of Halide Substituents on the Structural and …
2020年8月13日 · Odd-numbered rings are rare, with only a few examples (Baniodeh et al., 2013; Kühne et al., 2016; Botezat et al., 2019a), such as provided by our non-anuclear Fe 6 Ln 3 clusters (Kühne et al., 2016), but they hold promise for discovering new exotic magnetic phenomena including single molecule magnetism, magnetocaloric effect, MRI contrast ...
[PDF] Development of a new Lindqvist-like Fe6 cluster secondary ...
2019年9月5日 · The heterometallic MOF achieved a skillful combination of Fe6 SBU and cuprous-halide clusters for the first time and opens up an effective avenue to novel Fe-cluster-based MOF materials. This work demonstrates a new Lindqvist-like [FeIII6(μ6-O)L4Cl6]2- (Fe6, L = 2-(hydroxymethyl)-2-(pyridin-4-yl)-1,3-propanediol) cluster for the construction ...