论文标题
部分可观测时空混沌系统的无模型预测
Investigation of the stability and charge states of vacancy in clusters Si$_{29}$ and Si$_{38}$
论文作者
论文摘要
Si $ _ {29} $和Si $ _ {38} $簇中的空缺状态的稳定性和充电状态已通过非规定的紧密结合方法和分子动力学来计算。根据理论计算，表明纯二聚簇中的空缺是不稳定的，而在氢化的si $ _ {29} $ h $ _ {24} $和si $ _ {38} $ _ {38} $ H $ _ {30} $簇中，它是稳定的，但它是稳定的，但它是稳定的一部分。 $ c_ {3v} $和禁止差距的更改。在空缺存在下的簇原子的电荷分布，因此所有硅原子都会获得稳定的负电荷，这是由于中央原子的电子流出到相邻球体而发生的。
Stability and charge states of vacancy in Si$_{29}$ and Si$_{38}$ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure dimerized clusters is unstable, while in hydrogenated Si$_{29}$H$_{24}$ and Si$_{38}$H$_{30}$ clusters it is stable, but leads to a distortion of its central part with the transition of symmetry from Td to $C_{3v}$ and a change in the forbidden gap. The charges of cluster atoms in the presence of a vacancy are distributed so that all silicon atoms acquire a stable negative charge, which occurs due to the outflow of electrons of the central atom to the neighboring spheres.
