Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25– anion

文献信息

发布日期 2010-01-27
DOI 10.1039/B920442C
影响因子 3.676
作者

Xavier López, José Luis Ramos, Josep M. Poblet


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摘要

The most stable spin configuration in the Cu20 unit embedded in the P8W48O184 POM framework has been analyzed with ab initio computational methods. Because of the large size of the Cu20 unit, a fragment approach has been adopted to compute the four possible magnetic interactions. Difference Dedicated Configuration Interaction results reveal that the magnetic coupling between unpaired copper electrons ranges from ferromagnetic (J = 14.8 cm−1) to antiferromagnetic (J = −72.6 cm−1). With the four calculated J-values we have performed a simulation of the magnetic susceptibility vs. temperature by using the Ising model and a Monte Carlo algorithm to sample the spin configurations. The most stable spin alignment, governed by the most intense antiferromagnetic interaction, features 12 up and 8 down spins. There is no full cancellation of spins that can comply with the magnetic interactions found for this molecule.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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