B92：完整的涂层二十面体 B12 核壳结构

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-11-12 DOI:10.1039/d4cp03471f

Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang, Ying Liu

引用次数: 0

摘要

通过第一原理计算，本研究揭示了以 B12 二十面体核为特征的球形芳香核壳 B12@B80 结构，这是迄今为止涂层最完整的二十面体 B12 核壳 Bn 簇。详细的轨道和成键分析表明，二十面体 B12 内核具有突出的超原子行为，其电子构型为 1S21P61D101F8。

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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B92: a complete coating icosahedral B12 core-shell structure

Using first-principles calculations, this study unveils a spherically aromatic core-shell B₁₂@B₈₀ structure featuring a B₁₂ icosahedral core, which is the minimum complete coating icosahedral B₁₂ core-shell B_n cluster to date. Detailed orbital and bonding analyses reveal the icosahedral B₁₂ core exhibits prominent superatomic behavior with the electronic configuration of 1S²1P⁶1D¹⁰1F⁸.

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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.