Chan Tzu-Liang, Ciobanu Cristian V, Chuang Feng-Chuan, Lu Ning, Wang Cai-Zhuang, Ho Kai-Ming
US Department of Energy Ames Laboratory and Physics Department, Iowa State University, Ames, Iowa 50011, USA.
Nano Lett. 2006 Feb;6(2):277-81. doi: 10.1021/nl0522633.
We report a genetic algorithm approach combined with ab initio calculations to determine the structure of hydrogenated 110 Si nanowires. As the number of atoms per length increases, we find that the cross section of the nanowire evolves from chains of six-atom rings to fused pairs of such chains to hexagons bounded by {001} and {111} facets. Our calculations predict that hexagonal wires become stable starting at about 1.2 nm diameter, which is consistent with recent experimental reports of nanowires with diameters of about 3 nm.
我们报告了一种结合遗传算法和从头计算法来确定氢化110硅纳米线结构的方法。随着每长度原子数的增加，我们发现纳米线的横截面从六原子环链演变为这种链的融合对，再到由{001}和{111}面界定的六边形。我们的计算预测，六边形纳米线从直径约1.2纳米开始变得稳定，这与最近关于直径约3纳米纳米线的实验报告一致。
