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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.
The first-principles calculations and empirical methods are used to study the structural stability of Se and Te nanowires. The crystals of Se and Te are composed of triangular Se and Te atomic chains with relatively weak interaction between the chains. The small diameter nanowires <30), a first-principles calculation is also carried out. At the same time, an empirical method considering only the interaction between chains is adopted for the large diameter nanowires. The configuration of the hexagonal section is more stable than other structures, Although it can not be guaranteed to be a regular hexagon with the number of chains, this conclusion is consistent with the widely accepted hexagonal stable structure of Se and Te nanowires.