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分散在非晶态二氧化硅基材料上的单体和二聚体四面体VO(x)实体的磁性：基于相对论密度泛函理论计算对电子顺磁共振参数的预测及交换耦合的破缺对称性方法

Magnetic Properties of Monomer and Dimer Tetrahedral VO(x) Entities Dispersed on Amorphous Silica-based Materials: Prediction of EPR Parameters from Relativistic DFT Calculations and Broken Symmetry Approach to Exchange Couplings.

作者信息

Pietrzyk Piotr, Sojka Zbigniew

机构信息

Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Krakow, Poland.

出版信息

Appl Magn Reson. 2011 Aug;40(4):471-479. doi: 10.1007/s00723-011-0213-9. Epub 2011 Mar 25.

DOI:10.1007/s00723-011-0213-9
PMID:21909192
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3143325/
Abstract

Molecular structures of the isolated tetrahedral oxovanadium(IV) and bridged μ-oxo-divanadium(IV) complexes hosted by the clusters mimicking surfaces of amorphous silica-based materials were investigated using density functional theory (DFT) calculations. Principal values of the g and A tensors for the monomer vanadyl species were obtained using the coupled-perturbed DFT level of theory and the spin-orbit mean-field approximation (SOMF). Magnetic exchange interaction for the μ-oxo bridged vanadium(IV) dimer was investigated within the broken symmetry approach. An antiferromagnetic coupling of the individual magnetic moments of the vanadium(IV) centers in the VO-O-VO bridges was revealed and discussed in detail. The coupling explains pronounced decrease of the electron paramagnetic resonance signal (EPR) intensity, observed for the reduced VO(x)/SiO(2) samples with the increasing coverage of vanadia, in terms of transformation of the paramagnetic monomer species into the dimers with S = 0 ground state.

摘要

利用密度泛函理论（DFT）计算研究了由模拟无定形二氧化硅基材料表面的团簇所承载的分离出的四面体氧钒（IV）和桥连的μ-氧-二钒（IV）配合物的分子结构。使用耦合微扰DFT理论水平和自旋轨道平均场近似（SOMF）获得了单体氧钒物种的g和A张量的主值。在破缺对称方法中研究了μ-氧桥连钒（IV）二聚体的磁交换相互作用。揭示并详细讨论了VO - O - VO桥中钒（IV）中心各个磁矩的反铁磁耦合。就顺磁单体物种转变为基态S = 0的二聚体而言，该耦合解释了随着钒氧化物覆盖度增加，在还原的VO(x)/SiO(2)样品中观察到的电子顺磁共振信号（EPR）强度的显著降低。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c815/3143325/e54bc6b7fba3/723_2011_213_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c815/3143325/49f0a85cd222/723_2011_213_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c815/3143325/d4f8ba461fac/723_2011_213_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c815/3143325/e54bc6b7fba3/723_2011_213_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c815/3143325/49f0a85cd222/723_2011_213_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c815/3143325/d4f8ba461fac/723_2011_213_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c815/3143325/e54bc6b7fba3/723_2011_213_Fig3_HTML.jpg

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