Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis,Journal of Computational Chemistry

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Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2021-07-15 , DOI: 10.1002/jcc.26718
Taiji Nakamura ₁ , Tamotsu Uchiyama ₁ , Takako Kudo ₁

Affiliation

To explore the characteristics of group 14 elements in sp³ and sp² hybrid environments systematically, the concept of fragment structure energy (FSE) was proposed through ab initio molecular orbital method. A fragment in this study means a building block of molecular structure and the energy of each kind of fragments (FSE) is obtained from the total electronic energy of different size of model compounds by just a simple algebraic method. The model compounds are the hydrogen-terminated diamond and graphene analogs as the typical compounds in the ideal sp³- and sp²-environment, respectively. As a result, the sp³ environment was found to be more stable than the sp² for all the group 14 elements (Câ€“Pb) in the ideal hybrid environment. Furthermore, a mixing effect of carbon and heavier group 14 elements (E = Si, Ge, Sn, and Pb) was investigated by comparing the E/C-alternately mixed- and the pure FSEs.

中文翻译：

sp3和sp2环境中第14族元素的碎片结构能量分析比较

为了系统地探索sp ³和sp ²杂化环境中14族元素的特性，通过从头分子轨道法提出了碎片结构能（FSE）的概念。本研究中的碎片是指分子结构的积木，每种碎片的能量（FSE）是通过简单的代数方法从不同大小的模型化合物的总电子能中获得的。模型化合物是氢封端的金刚石和石墨烯类似物，它们分别是理想sp ³ - 和 sp ² - 环境中的典型化合物。结果，发现sp ³环境比 sp ²环境更稳定对于理想混合环境中的所有 14 族元素 (C–Pb)。此外，通过比较 E/C 交替混合和纯 FSE，研究了碳和较重的 14 族元素（E = Si、Ge、Sn 和 Pb）的混合效应。

更新日期：2021-08-07

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