Abstract

Ab initio calculations of the atomic and electronic structure and cohesion energy of Si₆₀C₆₀ fullerene-like clusters have been performed. For the first time, a model of a two-layer cluster Si₁₂C₁₂@Si₄₈C₄₈ with mixed sp²/sp³ bonds has been built. Ab initio calculations were carried out in the framework of the theory of the electron density functional and the hybrid functional B3LYP. The stability and width of the energy gap of the clusters were estimated depending on their geometry. It is shown that the stability of the two-layer cluster Si₁₂C₁₂@Si₄₈C₄₈ exceeds the stability of other clusters with the same number of atoms, but is inferior to the structure of sphalerite to the SiC cluster. In the process of relaxation, a two-layer cluster has an outward shift of the surface layer.

中文翻译：

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孤立的SiC团簇的原子结构和内聚能

摘要

已经对Si ₆₀ C ₆₀富勒烯状团簇的原子和电子结构以及内聚能进行了从头算。首次建立了具有混合sp ² / sp ³键的两层簇Si ₁₂ C ₁₂ @Si ₄₈ C ₄₈的模型。从头算是在电子密度泛函和杂化泛函B3LYP的理论框架内进行的。群集的能隙的稳定性和宽度的估计取决于其几何形状。结果表明，两层团簇Si ₁₂ C ₁₂ @Si的稳定性₄₈ C ₄₈超过了具有相同原子数的其他团簇的稳定性，但比SiC团簇的闪锌矿结构差。在松弛过程中，两层簇的表层向外移动。