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Nanomechanics of a hydrogen molecule suspended between two equally charged tips

机译：氢分子的纳米力学悬浮在两个同等电荷的尖端之间

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摘要

The geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monle Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO) approximation. The ground-state nuclear distribution, stability, and low-vibrational excitations are found to deviate significantly from the BO treatment based on a potential energy surface obtained with the same QMC accuracy. The quantum-mechanical distribution of the molecular axis direction and the bond length at a subnanomeler level is fundamental for understanding nanomechanical dynamics with embedded hydrogen. The cylindrical symmetry of the tip arrangement yields a uniform azimuthal distribution of the molecular axis vector relative to the tip-tip axis. For fixed tip separation, the QMC sampling shows that the polar angle distribution of the molecular axis is centered around the equatorial plane for positive tip charge (transverse alignment) and around the tip-tip direction for negative tip charge (bridge alignment). These deviations from spherical symmetry are magnified as the tip-tip distance decreases. Our results thus show that the molecular orientation in the junction can be controlled by the tip charge and separation, suggesting an application in the field of molecular machines.
机译：以两个点形相等的相等电荷尖端为中心的氢分子的几何构造和能量用变分量子纪念品CARLO（QMC）方法计算，而不限制出生的oppenheimer（Bo）近似。发现地面核分布，稳定性和低振动激发，基于以相同QMC精度获得的潜在能量表面，从BO处理显着偏离。分子轴方向的量子 - 机械分布和亚纳诺常规水平下的键合长度是理解嵌入式氢气的纳米机械动态的基础。尖端布置的圆柱形对称产生分子轴线矢量相对于尖端轴轴的均匀方位角分布。对于固定尖端分离，QMC采样表明，分子轴的极角分布围绕正尖电荷（横向对准）和围绕负尖端电荷（桥梁对准）的尖端尖端方向围绕赤道电荷（横向对准）。随着尖端距离的减小，从球面对称的这些偏差被放大。因此，我们的结果表明，连接点中的分子取向可以通过尖端电荷和分离来控制，表明在分子机器领域中的应用。

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  • 来源
    《Physical review》 |2020年第19期|195436.1-195436.13|共13页
  • 作者

    W. Schattke; T. Frederiksen; M. A. Van Hove; R. Diez Muino;

  • 作者单位

    Donostia International Physics Center (DIPC) P. Manuel de Lardizabal 4 20018 San Sebastian Spain Institul fuer Theoretische Physik und Astrophysik der Chrislian-Albrechts-Universitaet Leibnizslrasse 15 24118 Kiel Germany;

    Donostia International Physics Center (DIPC) P. Manuel de Lardizabal 4 20018 San Sebastian Spain IKERBASQUE Basque Foundation for Science E-48013 Bilbao. Spain;

    Department of Physics and Institute of Computational and Theoretical Studies (ICTS) Hong Kong Baptist University 224 Waterloo Road Kowloon Hong Kong;

    Donostia International Physics Center (DIPC) P. Manuel de Lardizabal 4 20018 San Sebastian Spain Centro de Fisica de Materiales CFM (CSIC-UPV/EHU) Materials Physics Center MPC P. Manuel de Lardizabal 5 20018 San Sebastian Spain;

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