Si_(30)原子链的结构与密立根电荷布居分布的密度泛函紧束缚计算研究

Si_(30) Atomic Chains' Structures and Mulliken Gross Population Properties Based on Density Functional Tight Binding Calculations

在原子尺度上研究硅(Si)材料的结构对于微纳米电子器件的微小化发展和应用有远大的意义。本文运用密度泛函紧束缚方法,对具有不同原子间距的Si_(30)原子链的低能稳定结构和电荷分布进行研究。结果表明,对于具有不同初始原子间距的Si_(30)原子链,存在两种可能的低能稳定结构:一字型三聚结构和Z字型曲折结构。两种结构的原子间键长、键角和密立根电荷布居值分布表现出明显差异。

Research on the atomic scale structure of silicon（Si） materials for the miniaturization development and applications of the micro/nano electronic devices have great significance. The low-energy stable structures and MuUiken gross population properties of Si atomic chain with 30 atoms are studied, by using density functional tight binding method. The resuits show that there are two possible low-energy stable structures for Si30 atomic chain with different initial interatomic distance： linear type with trimer bond and Zigzag type. Two kinds of structures have obvious different properties on the atomic bond length, bond angle and Mulliken gross population value.