Cu低维体系的结构和电子性质

基于密度泛函理论，选择generalized gradient approximation(缩写为GGA)交换作用势，使用自洽场全势的线性缀加平面波方法，计算了Cu原子组成的5种不同体系，包括面心立方晶体，两种原子面和两种原子链.结果显示，平面正六边形晶格要比正方形晶格从能量上更加稳定，原子最近邻距离稍长；而平面锯齿形原子链与直线形原子链相比也有类似的计算结果.计算还发现，锯齿形原子链中的电子态密度表现异常，能带出现间隙.另外，对比不同体系的态密度和结构，分析了量子限制和原子构型对体系电子性质的影响. 关键词： 原子链 电子结构 平面波方法 密度泛函理论

Structure and electronic properties of the low-dimensional copper systems

Five different copper structures,including atomic chains atomic monolayers and bulk crystal,have been calculated by full potential augmented plane wave method.For atomic mono layers,the hexagon structure was found to be energetic favourable compared with the square structure,and the nearest bond length was also longer.For atomic chains,the same result has been obtained when the equilateral zigzag structure was compared with the linear structure.The calculated density of states (DOS) of the zigzag structure showed some unusual properties,and a band gap has been found.The DOS has been analyzed for different structures to find the relations between the electronic properties and the atomic structures.