烷烃中STM输运的第一性原理模拟
Simulating STM transport in alkanes from first principles
摘要：
模拟表面上的分子的扫描隧道显微镜测量传统上是基于微扰的方法，最典型的采用Tersoff-Hamann方法。这假设STM尖端远离样品，使得两者不相互作用。然而，当尖端接近分子以执行测量时，尖端和衬底之间的静电相互作用可能产生非平凡的电势分布、电荷转移和力，所有这些都可能改变分子的电子和物理结构。这些影响进行了调查与从头计算量子输运代码SMEAGOL，结合非平衡格林函数形式主义与密度泛函理论。特别是，我们调查链烷乙氧基化分子终止与CH 3或CF 3端基金表面上，最近的实验数据。我们讨论了STM针尖和分子之间的相互作用，以及分子和电极之间的不对称电荷转移的影响。
英文摘要：
Simulations of scanning tunneling microscopy measurements for molecules on surfaces are traditionally based on a perturbative approach, most typically employing the Tersoff-Hamann method. This assumes that the STM tip is far from the sample so that the two do not interact with each other. However, when the tip gets close to the molecule to perform measurements, the electrostatic interplay between the tip and substrate may generate non-trivial potential distribution, charge transfer and forces, all of which may alter the electronic and physical structure of the molecule. These effects are investigated with the ab initio quantum transport code SMEAGOL, combining non-equilibrium Green's functions formalism with density functional theory. In particular, we investigate alkanethiol molecules terminated with either CH3 or CF3 end-groups on gold surfaces, for which recent experimental data are available. We discuss the effects connected to the interaction between the STM tip and the molecule, as well as the asymmetric charge transfer between the molecule and the electrodes.
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