中型氧化硅簇的性质及其在纳米硅线生长中的作用

应用量子化学计算法和前线轨道理论研究了中型氧化硅簇体系的结构和反应性，并从该理论研究出发，对一种新型的可以高产量生长纳米硅线的实验技术，即氧化硅辅助生长方法的生长机制做了相应的探讨。初步得出了富含硅的氧化硅簇和类似SiO配比的氧化硅簇在纳米硅线的成核和生长中起到了重要作用。

CHARACTERISTICS OF SILICON OXIDE CLUSTERS AND THEIR ROLES IN SILICON NANOWIRE GROWTH

The equilibrium structures and the reactivities of medium sized silicon oxide clusters have been studied by using quantum mechanical calculations and frontier orbital theory. Further explorations on growth mechanism of silicon oxide assisted synthesis of silicon nanowire have been made. It is concluded that silicon oxide clusters containing more silicon atoms and silicon oxide clusters having stoichiometry similar to SiO play important roles in necleation and in silicon nanowire growth.