Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster.
Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster.
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协调混合价多金属氧酸盐中的价态与磁性：{VO2F2@V22O54}簇的情况。
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
Kirill Yu Monakhov
中科院分区：
文献类型：
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作者：
P. Kozłowski;A. Notario;C. de Graaf;X. López;Kirill Yu Monakhov
采用密度泛函理论（DFT）和有效哈密顿量计算方法，对最近合成的混合价{VVO2F2@VO54}（1）主客体多钒酸盐的电子结构和磁性进行了分析.根据所获得的DFT数据，提出了类t-J有效哈密顿量的形式，并通过与实验磁性数据的拟合，提出了DFT计算中所用的价态。这种自洽的方法突破了钒氧簇1的磁化学限制，给出了与实验完全一致的结果，并使我们能够确定1的价态，这与该主客体家族的其他成员相反，似乎具有9个价电子。
The electronic structure and magnetism of the recently synthesised mixed-valent {VVO2F2@VO54} (1) host-guest polyoxovanadate envisaged as a potential building block of a molecule-based quantum computer are analysed using density functional theory (DFT) and effective Hamiltonian calculations. The form of the t-J like effective Hamiltonian has been inspired by the acquired DFT data, and the valence state used in DFT calculations has been suggested by the fits to the experimental magnetic data with the effective Hamiltonian. This self-consistent approach breaks through the magnetochemical limitations of vanadium-oxo cluster 1, giving results fully concordant with the experiment and allowing us to determine the valence state of 1, which contrary to other members of this host-guest family appears to feature 9 valence electrons.
影响因子：
8.6
作者：
Ardavan, Arzhang;Rival, Olivier;Winpenny, Richard E. P.
通讯作者：
Winpenny, Richard E. P.