Extending the Chevrel-type superatoms to nitrogen family

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-10-19 DOI:10.1039/d4cp03580a

Ziyao Yang, Ning Du, Hongshan Chen

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引用次数: 0

Abstract

Chevrel-type superatoms refer to the ligated transition metal chalcogenide clusters M₆E₈L₆, where the octahedral M₆ is face-capped with cubic chalcogen E₈ (E=S/Se/Te). Most transition metals can form such superatoms and quite many organic and inorganic ligands can be substituted in solution reactions, and it makes these atomic precision species easily functionalized and their properties tunable. No test was reported for substituting the chalcogens with pnicogens in this class of materials. In this paper, we try to answer if such substitutions are possible. Combining different transition metals and ligands, theoretical computations show that [M₆Q₈(CN)₆]²⁻ (Q=P, As, Sb) for M=Co, Rh, Ir, and Ni, Pd, Pt have closed electronic shells and possess enhanced thermal and chemical stabilities. Analyses on the electronic structures indicate high similarities between the M-M and M-Q/M-S interactions in these species.

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将切弗勒型超原子扩展到氮族

雪佛莱型超原子指的是配位过渡金属瑀簇 M6E8L6，其中八面体 M6 的面帽是立方瑀 E8（E=S/Se/Te）。大多数过渡金属都可以形成这样的超原子，而且在溶液反应中可以取代相当多的有机和无机配体，这使得这些原子精密物种很容易被功能化，其性质也可以调整。目前还没有关于在这一类材料中用尼古金取代查耳根的测试报告。在本文中，我们试图回答这种替代是否可能。结合不同的过渡金属和配体，理论计算表明，M=Co、Rh、Ir 和 Ni、Pd、Pt 的 [M6Q8(CN)6]2- （Q=P、As、Sb）具有封闭的电子壳，并具有更高的热稳定性和化学稳定性。对电子结构的分析表明，这些物种中的 M-M 和 M-Q/M-S 相互作用具有高度的相似性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： 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.