Cu纳米线弛豫结构和电子性质

The relaxed structures and electronic properties of Cu nanowire

在广义梯度近似下,利用密度泛函理论框架下的第一原理投影缀加波赝势方法,研究了横截面为3×3、5×5、7×7、9×9和11×11原子层Cu纳米线的弛豫结构和电子性质.结果表明,5种尺寸纳米线的弛豫结构仍然有四重对称性.纳米线表面外近邻原子的消失一方面使表面原子间以及表面原子与它们的第一近邻原子间的相互作用增强,另一方面使表面原子的大多数电子位于占据态的高能量区域.

Under the Gradient Approximation （GGA）, the relaxed structures and electronic properties have been investigated for Cu nanowires with cross-sections of 3 × 3.5 × 5.7 × 7.9 × 9 and 11× 11 atom layers by using the first-principles Projector Augmented Wave （PAW） potential within Density Function Theory （DFT） . For all the five-size nanowires, the relaxed structures still have four-fold symmetry. The vanishing of the neighbor atoms outside nanowire not only causes an enhance interactions between the surface atoms as well as the surface atoms and their first nearest neighbor atoms, but also drives the most electrons of the surface atoms to range in the higher energy region of the occupancy states.