Ag6Cl4: the first silver chloride with rare Ag6 clusters from an ab initio study,Chemical Communications

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Ag6Cl4: the first silver chloride with rare Ag6 clusters from an ab initio study
Chemical Communications ( IF 4.3 ) Pub Date : 2021-09-03 , DOI: 10.1039/d1cc03426j
Mariana Derzsi _{1,

2} , Matej Uhliar ₁ , Kamil Tokár _{1,

3}

Affiliation

The first diamagnetic semiconducting silver subhalide, Ag₆Cl₄, featuring rare subvalent Ag₆ clusters with 2e⁻–6c bonds, 1D argentophilic d¹⁰–d¹⁰ intercluster interactions and 3D ionic connectivity ensured by Cl atoms has been predicted employing Density Functional Theory. Ag₆Cl₄ carries all unique features of Ag⁺ so far observed only in selected metal-rich oxides and as such represents an important addition to the discussion of the special bonding properties of silver with a filled d¹⁰-shell. Having appreciable formation enthalpy and dynamical stability, Ag₆Cl₄ should be in principle possible to synthesize as a metastable phase relative to AgCl.

中文翻译：

Ag6Cl4：第一个从 ab initio 研究中获得稀有 Ag6 簇的氯化银

第一个抗磁性半导电低卤化银 Ag ₆ Cl ₄具有稀有的亚价 Ag ₆簇，具有 2e ^- –6c 键、1D 亲银 d ¹⁰– d ¹⁰簇间相互作用和由 Cl 原子确保的 3D 离子连接性，已使用密度泛函理论进行了预测。Ag ₆ Cl ₄具有迄今为止仅在选定的富金属氧化物中观察到的 Ag ^{+ 的}所有独特特征，因此代表了对具有填充 d ¹⁰壳的银的特殊键合特性的讨论的重要补充。具有可观的形成焓和动态稳定性，Ag₆ Cl₄原则上应该可以合成为相对于AgCl的亚稳态相。

更新日期：2021-09-14

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