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Theoretical investigation on the structural stability of GaP nanowires with {111} facets

机译：具有{111}面的GaP纳米线的结构稳定性的理论研究

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摘要

The structural stability of GaP nanowires (NWs) with {111} facets including twin planes is systematically investigated using our empirical potentials which incorporate the electrostatic interaction between surface cations and anions. The cohesive energy of GaP NWs for diameter of ～ 30 nm demonstrates that the wurtzite structure is the most stable over entire diameter range. This is because the electrostatic interaction between surface cations and anions is dominant around twin planes, resulting in the small energy deficit compared to that on polar {111} facets. By comparing the cohesive energy of GaP NWs consisting of {111}/{1100} facets with that of {110}/{1120} facets, the NWs consisting of {110}/{1120} facets are found to be favorable than those consisting of {111}/{1100} facets over entire diameter range. These results imply that growth processes such as vapor-liquid-solid mechanism could affect on the formation of NWs consisting of {111}/{1100} facets.
机译：利用我们的经验电势，系统地研究了具有{111}小平面（包括双晶面）的GaP纳米线（NW）的结构稳定性，该经验电势结合了表面阳离子和阴离子之间的静电相互作用。直径约30 nm的GaP NW的内聚能表明，纤锌矿结构在整个直径范围内最稳定。这是因为表面阳离子和阴离子之间的静电相互作用在双晶平面周围占主导地位，与极性{111}面相比，能量赤字较小。通过比较由{111} / {1100}面组成的GaP NW与{110} / {1120}面组成的GaP NW的内聚能，发现由{110} / {1120}面组成的NW比包含NP的内聚能更好在整个直径范围内{111} / {1100}面的数量。这些结果表明，诸如汽-液-固机制的生长过程可能会影响由{111} / {1100}面组成的NW的形成。

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  • 来源
    《Applied Surface Science》 |2009年第4期|1054-1057|共4页
  • 作者

    Tomoki Yamashita; Toru Akiyama; Kohji Nakamura; Tomonori Ito;

  • 作者单位

    Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan;

    Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan;

    Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan;

    Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu, Mie 514-8507, Japan;

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  • 正文语种 eng
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  • 关键词

    nanowires; GaP; structural stability; {111} facets; {110} facets;

    机译：纳米线;间隙;结构稳定性{111}方面;{110}构面;

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