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采用密度泛函理论研究了InnAsn (n≤90)管状团簇以及单壁InAs纳米管的几何结构、稳定性和电子性质. 小团簇InnAsn (n=1-3)基态结构和电子性质的计算结果与已有报道相一致. 当n≥4时优化得到了一族稳定的管状团簇, 其结构基元(In原子与As原子交替排列的四元环和六元环结构)满足共同的衍化通式. 团簇的平均结合能表明横截面为八个原子的管状团簇稳定性最好. 管状团簇前线轨道随尺寸的变化规律有效地解释了一维稳定管状团簇的生长原因, 同时也说明了实验上之所以能合成InAs纳米管的微观机理. 此外, 研究结果表明通过管状团簇的有效组装可得到宽带隙的InAs半导体单壁纳米管.
The geometric structure, stability and electronic properties of InnAsn (n≤90) tubular clusters and single-walled InAs nanotubes were investigated by using density functional theory. The ground-state structures and electronic properties of InnAsn (n = 1-3) The results are consistent with the previous reports. When n≥4, a group of stable tubular clusters were obtained. The structural elements (four-membered rings and six-membered rings with alternating arrangement of In atoms and As atoms) The average binding energy of the clusters indicates that the stability of the tubular clusters with the cross-section of eight atoms is the best.The variation of the frontal orbit of the tubular clusters with the size effectively explains the growth reason of the one-dimensional stable tubular clusters, The experimental results show that the micro-mechanism of InAs nanotubes can be synthesized experimentally.In addition, the results show that the wide bandgap InAs semiconductor single-walled nanotubes can be obtained by the effective assembly of tubular clusters.