Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 123601-123601.doi: 10.1088/1674-1056/21/12/123601
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
刘立仁a, 祝恒江a, 刘志锋b, 吴鹏a
Liu Li-Ren (刘立仁)a, Zhu Heng-Jiang (祝恒江)a, Liu Zhi-Feng (刘志锋)b, Wu Peng (吴鹏)a
摘要: The geometric structures, stabilities, and electronic properties of (GaAs)n tubelike clusters at up to n=120 and single-walled GaAs nanotubes (GaAsNTs) were studied by density functional theory (DFT) calculations. A family of stable tubelike structures with Ga-As alternating arrangement were observed when n≥8 and their structure units (four-membered rings and six-membered rings) obey the general developing formula. The average binding energies of the clusters show that the tubelike cluster with eight atoms in the cross section is the most stable cluster. The size-dependent properties of the frontier molecular orbital surfaces explain why the long and stable tubelike clusters can be obtained successfully. They also illustrate the reason why GaAsNTs can be synthesized experimentally. We also found that the single-walled GaAsNTs can be prepared by the proper assembly of tubelike clusters to form semiconductors with large bandgap.
中图分类号: (Stability and fragmentation of clusters)