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首页> 外文期刊>Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics >Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSin (n=4-16) Clusters
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Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSin (n=4-16) Clusters

机译：掺杂硅簇的结构稳定性和演化：与封装结构连接的演化及其对SCSIN电子亲和力预测的影响（n = 4-16）簇

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摘要

Sc-doped semiconductor clusters are the simplest transition metal-and rare-earth metal-doped semiconductor clusters. In this work, the structural evolution behavior and electronic properties of Sc-doped neutral and anionic Si-n (n = 4-16) clusters were studied using the ABCluster global search technique coupled with a hybrid density functional method. The results revealed that although neutral and anionic configurations are different for ScSin (n = 6-14) clusters, the evolution pattern of the ground-state structures is consistent (evolution of linked to encapsulated structures starting from n = 14). The good agreement between the theoretical and experimental photoelectron spectra demonstrated that the obtained anionic global minimum structures are reasonable. The excellent agreement between the adiabatic electron affinities corrected by considering the structural correction factor and the experimental data indicated that the structural correction factor is important for reproducing the experimental data and that the obtained ground-state structures for the neutral ScSin clusters reported herein are reliable. The relative stability and chemical bonding analysis showed that the fully encapsulated ScSi16- cluster is a magic cluster with good thermodynamic and chemical stability.
机译：SC掺杂的半导体簇是最简单的过渡金属和稀土金属掺杂半导体簇。在这项工作中，使用与混合密度功能方法耦合的Abcluster全球搜索技术研究了SC-掺杂中性和阴离子Si-N（n = 4-16）簇的结构演化行为和电子性质。结果表明，虽然中性和阴离子配置对于SCSIN（n = 6-14）簇不同，但是地态结构的进化模式一致（与从n = 14开始的包封结构的进化。理论和实验光电子谱之间的良好一致性证明了所获得的阴离子全局最小结构是合理的。通过考虑结构校正因子和实验数据来校正绝热电子亲和力之间的良好一致性，表明结构校正因子对于再现实验数据很重要，并且本文报道的中性SCSIN簇的获得的地态结构是可靠的。相对稳定性和化学键合分析表明，全包装的SCSI16-簇是具有良好热力学和化学稳定性的魔术簇。

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