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研究单层Bucky葱中电子与晶格振动耦合对其结构和电子结构的影响,发现单层Bucky葱上普遍地存在着结构畸变、电子结构的畸变和对称性的变化。利用Su-Schrieffer-Heeger(SSH)模型研究单层Bucky葱上的Peierls不稳定性,得到主要结论如下:(1)金属型的单层Bucky葱上存在结构和电子结构畸变,对称性降低并出现能隙,使之转变成窄带隙型半导体;(2)在宽带隙型的单层Bucky葱上也存在结构和电子结构的畸变,但体系的对称性没有改变,电子结构特征也没有改变;(3)这些畸变量在不同类型的Bucky葱上表现出不同的特征,但都随着单层Bucky葱体系的增大而逐渐减小;(4)宽带隙半导体类有较高的热力学和动力学的稳定性;(5)Peierls不稳定性导致的结构和电子结构的畸变不改变原来定性的结论。
The effect of electron and lattice vibration coupling on the structure and electronic structure of single-layer Bucky onions was investigated. It was found that the structure distortions and the symmetry changes of single-layer Bucky onions were common. The main conclusions are as follows: (1) The structure and electronic structure distortion of the single-layer Bucky-onion with the metal type is reduced and the symmetry is reduced and appears (2) There are also structural and electronic structural distortions in the wide bandgap single layer Bucky onion, but the symmetry of the system has not changed and the electronic structural characteristics have not changed. 3) These distortions show different characteristics on different types of Bucky-onchium, but all decrease with the increase of the monolayer Bucky-onion system. (4) The wide bandgap semiconductors have higher thermodynamics and kinetics The stability of the structure and electronic structure caused by Peierls instability does not change the original qualitative conclusion.