ZnO原子链的结构稳定性和电子性质的第一性原理研究

本文采用基于密度泛函理论的第一性原理平面波赝势法，研究了ZnO原子链的结构稳定性和电子性质.结果表明：ZnO分子可以形成直线形结构、梯子形结构以及双梯子形结构等一维链式结构，而之字形链状结构是不能稳定存在的.计算结果也表明：这些稳定存在的一维原子链结构均表现出间接带隙的特征，而之字形结构的原子链却表现出了类似金属的能带特征.关键词：原子链结构稳定性电子结构第一性原理计算

First-principles calculation of structural stability and electronic properties of ZnO atomic chains

First-principles plane wave pseudopotential method based on the density functional theory is used to study the structural stability and electronic properties of ZnO atomic chains. The results show that ZnO molecules can form atomic chains with linear,ladder and double ladder one-dimensional stable structures whereas the zigzag chain is unstable. Our calculations also show that the stable chains exhibit indirect band gap characteristics while the unstable zigzag chain exhibits that of metal-like band gap.