Both the ionic and covalent bonds stabilize the W@Si12 cluster

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Yue-Hong Yin, Xuehui Dai, Yan Zhang
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Abstract

Si is an important semiconductor material in the development of modern industry. With the miniaturization trend of semiconductor devices, the size of Si has reached the cluster size. The search for stable Si clusters is an important issue. In this work, the electronic structures and stability mechanism of the W@Si12 cluster are calculated by the first-principle calculations. Different from a C2v hexacapped trigonal prism structure of Si12, the W@Si12 cluster presents an embedded hexagonal prism structure with D6h symmetry. The addition of W atom leads to a higher stability. The molecular orbitals show superatomic characteristics for W@Si12 clusters, and their energy levels are more degenerate than that of the Si12 cluster. The population analysis indicates that a charge of 0.184 e is transferred from Si atoms to the center W atom, which suggests an ionic bonds for W-Si. The electron localization function further proves a covalent bond for Si-Si. The enhanced stability of the W@Si12 cluster is attributed to the combination of the ionic and covalent bonds.
离子键和共价键使 W@Si12 簇稳定下来
硅是现代工业发展中的一种重要半导体材料。随着半导体器件微型化趋势的发展,硅的尺寸已经达到了硅簇尺寸。寻找稳定的 Si 簇是一个重要课题。本文通过第一性原理计算研究了 W@Si12 团簇的电子结构和稳定机制。与 Si12 的 C2v 六角封顶三棱柱结构不同,W@Si12 团簇呈现出具有 D6h 对称性的内嵌六方棱柱结构。W 原子的加入带来了更高的稳定性。W@Si12 团簇的分子轨道显示出超原子特征,其能级比 Si12 团簇的能级更退化。种群分析表明,从 Si 原子转移到中心 W 原子的电荷为 0.184 e,这表明 W-Si 存在离子键。电子定位函数进一步证明了硅-硅的共价键。W@Si12 簇的稳定性增强归因于离子键和共价键的结合。
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
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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