Se，Te纳米线系统的结构稳定性研究

采用第一性原理计算及经验方法研究了Se，Te纳米线的结构稳定性. Se与Te的晶体是由三角Se，Te原子链构成并且链间相互作用相对较弱. 小直径的纳米线(<30?)进行了第一性原理计算； 同时对于大直径的纳米线，采用了一种只考虑了链间相互作用的经验方法. 六边形截面的构型比其他各种结构都要稳定，虽然在原子链数目的限制下无法保证其为正六边形. 该结论与被广泛接受的Se，Te纳米线的六边形稳定结构相一致.关键词：第一性原理纳米线硒碲

Structural stability of Se and Te nanowires

Structural stability for selenium and tellurium nanowires is studied by combining first-principles method and empirical approach. This is an interesting topic due to the fact that the Se and Te crystals are composed of triangular Se and Te chains and that the chain-chain interaction is relatively weak. Nanowires of small diameters (<30?) are studied by first-principles calculations. Meanwhile, an empirical method that considers only the interaction between chains is also proposed in order to study the nanowires of larger diameters. The nanowires with hexagonal cross section are more stable, though the hexagon is not always perfect in shape due to the limitation of chain number. This result agrees with the widely accepted stable structures of selenium and tellurium nanowires.
Keywords：first-principlesnanowireseleniumtellurium