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

Structures, stabilities, and electronic properties of GaAs tubelike clusters and single-walled GaAs nanotubes

刘立仁a, 祝恒江a, 刘志锋b, 吴鹏a   

  1. a School of Physics and Electronic Engineering, Xinjiang Normal University, Urumchi 830054, China;
    b College of Physics, Chongqing University, Chongqing 401331, China
  • 收稿日期:2012-07-02 修回日期:2012-08-26 出版日期:2012-11-01 发布日期:2012-11-01
  • 基金资助:
    Project supported by the Key Subject of Theoretical Physics of Xinjiang Uygur Autonomous Region (Young Teachers Scientific Research Fund), China, the Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (Grant No. 2010211A21), and the Key Project of Higher Education of Xinjiang Uygur Autonomous Region, China (Grant No. xjedu2009i27).

Structures, stabilities, and electronic properties of GaAs tubelike clusters and single-walled GaAs nanotubes

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   

  1. a School of Physics and Electronic Engineering, Xinjiang Normal University, Urumchi 830054, China;
    b College of Physics, Chongqing University, Chongqing 401331, China
  • Received:2012-07-02 Revised:2012-08-26 Online:2012-11-01 Published:2012-11-01
  • Contact: Zhu Heng-Jiang E-mail:zhj@xjnu.edu.cn
  • Supported by:
    Project supported by the Key Subject of Theoretical Physics of Xinjiang Uygur Autonomous Region (Young Teachers Scientific Research Fund), China, the Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (Grant No. 2010211A21), and the Key Project of Higher Education of Xinjiang Uygur Autonomous Region, China (Grant No. xjedu2009i27).

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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.

关键词: (GaAs)n tubelike clusters, GaAs nanotube, density functional theory, electronic property

Abstract: 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.

Key words: (GaAs)n tubelike clusters, GaAs nanotube, density functional theory, electronic property

中图分类号:  (Stability and fragmentation of clusters)

  • 36.40.Qv
36.20.Kd (Electronic structure and spectra) 61.46.Fg (Nanotubes) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)