Lobato A, Salvadó Miguel A, Recio J Manuel
MALTA-Consolider Team, Departamento de Química Física y Analítica, Universidad de Oviedo E-33006 Oviedo Spain
Chem Sci. 2021 Oct 5;12(40):13588-13592. doi: 10.1039/d1sc02152d. eCollection 2021 Oct 20.
A thorough systematic study of the Electron Localization Function (ELF) in fcc silver metal, the deficient vacant-type Ag□ structure, and the AgBO title compound of the , 2020, , 962 edge article leads to a further understanding of the sub-valent characteristics of silver in the silver borate compound. By visualizing the process in three consecutive steps, (fcc)-Ag → (fcc)-Ag → Ag□ → AgBO, the electron reduction of Ag atoms can be traced to be due to (i) the expansion (ex) of the host metallic array from its equilibrium (eq) geometry and (ii) the vacancy creation and subsequent insertion of guest borate clusters. Our ELF analysis also allows us to identify to what extent metallic features remain in the title compound, providing an alternative explanation of why AgBO is not a conductor whereas pure silver is.
对面心立方结构银金属、缺陷空位型Ag□结构以及2020年第962页边缘文章中的AgBO标题化合物进行全面系统的电子定域函数（ELF）研究，有助于进一步理解硼酸银化合物中银的亚价态特征。通过可视化三个连续步骤（面心立方结构银→面心立方结构银→Ag□→AgBO）中的过程，可以追溯到银原子的电子还原是由于（i）主体金属阵列从其平衡几何结构的膨胀（ex）以及（ii）空位的产生和随后客体硼酸盐簇的插入。我们的ELF分析还使我们能够确定标题化合物中金属特征保留的程度，为AgBO不是导体而纯银是导体这一现象提供了另一种解释。
