Density functional study of exchange coupling constants in single-molecule magnets: The Fe-8 complex

Ruiz E; Cano J; Alvarez S

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Density functional study of exchange coupling constants in single-molecule magnets: The Fe-8 complex

机译：Fe-8配合物在单分子磁体中交换耦合常数的密度泛函研究

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Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in a Fe-8 complex with single-molecule magnet behavior. The four exchange coupling constants, calculated by using a hybrid functional, provide an accurate description of the experimental magnetic susceptibility and excitation energies. This complex has been also employed to check the accuracy of classical and quantum Monte Carlo methods to obtain macroscopic properties by comparison with the results obtained via exact diagonalization of the Hamiltonian matrix.

机译：基于密度泛函理论的理论方法已被用于分析具有单分子磁体行为的Fe-8配合物中的交换相互作用。通过使用混合函数计算的四个交换耦合常数，提供了对实验磁化率和激发能的准确描述。通过与通过汉密尔顿矩阵的精确对角化获得的结果进行比较，该复合物也已用于检查经典和量子蒙特卡罗方法获得宏观性质的准确性。

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《Chemistry: A European journal》 |2005年第16期|共5页
作者
Ruiz E; Cano J; Alvarez S;
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正文语种 eng
中图分类化学;
关键词
density functional calculations; exchange interactions; Fe-8 complex; magnetic properties; Monto Carlo simulations; TRANSITION-METAL-COMPLEXES; DECOUPLED CELL METHOD; GAUSSIAN-BASIS SETS; IRON(III) CATION; GROUND-STATE; ATOMS LI; SPIN; MAGNETIZATION; SYSTEMS; SIMULATION;

机译：密度泛函计算;交换相互作用;Fe-8配合物;磁性能;Monto Carlo模拟;过渡金属络合物;去耦细胞方法;高斯基组;铁（III）阳离子;基态;原子锂;自旋;磁化;系统;仿真;

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1. Density functional study of exchange coupling constants in single-molecule magnets: The Fe-8 complex [J] . Ruiz E, Cano J, Alvarez S Chemistry: A European journal . 2005,第16期

机译：Fe-8配合物在单分子磁体中交换耦合常数的密度泛函研究
2. Exchange-coupling constants, spin density map, and Q dependence of the inelastic neutron scattering intensity in single-molecule magnets [J] . O. Waldmann, R. Bircher, G. Carver, Physical review. B, Condensed Matter And Materials Physics . 2007,第17期

机译：交换耦合常数，自旋密度图和单分子磁体中非弹性中子散射强度的Q依赖性
3. Theoretical determination of the exchange coupling constants of a single-molecule magnet Fe-10 complex [J] . Rajaraman G, Ruiz E, Cano J, Chemical Physics Letters . 2005,第1a3期

机译：单分子磁体Fe-10配合物的交换耦合常数的理论确定
4. Prediction of Exchange Coupling Constant for Mn_(12) Molecular Magnet Using Dft+U [C] . Shruba Gangopadhyay, Arteem E. Masunov, Eliza Poalelungi, International conference on computational science;ICCS 2009 . 2009

机译：Dft + U预测Mn_（12）分子磁体的交换耦合常数
5. Magnetic Exchange Coupling and Single-Molecule Magnetism in Uranium Complexes. [D] . Rinehart, Jeffrey Dennis. 2010

机译：铀配合物中的磁交换耦合和单分子磁性。
6. Analysis of the Puzzling Exchange-Coupling Constants in a Series of Heterobimetallic Complexes [O] . Saborni Biswas, Nathanael Lau, A. S. Borovik, -1

机译：一系列双金属配合物中令人费解的交换耦合常数的分析
7. Exchange-coupling constants, spin density map, and Q dependence of the inelastic neutron scattering intensity in single-molecule magnets [O] . Waldmann, Oliver, Bircher, Roland, Carver, Graham, 2007

机译：交换耦合常数，自旋密度图和单分子磁体中非弹性中子散射强度的Q依赖性

Density functional study of exchange coupling constants in single-molecule magnets: The Fe-8 complex

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