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首页> 外文期刊>Applied Surface Science >Hydrocarbon molecules deposited onto monolayer steps on Si(100): A study of adsorption and conductance
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Hydrocarbon molecules deposited onto monolayer steps on Si(100): A study of adsorption and conductance

机译：沉积在Si（100）上单层台阶上的碳氢化合物分子：吸附和电导研究

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In this study, the interactions of small hydrocarbon molecules with monolayer SA steps are considered. The purpose of the calculations is a systematic description of the adsorption capability of the silicon steps in dependence of the type of the incident molecule. The study deals with both the electronic configuration of the deposited system and with its transport properties and the flat, dimerized surface is used as reference. The calculations are based on a semi-empirical Hamiltonian which is applied to the evaluation of the total energy and of the conductance and this last quantity is obtained from the scattering theory. It has been found that, though the step is a weaker sink than the flat surface, adsorption is possible and the molecules are bonded to the step. The functional relationship between the binding energy and the type of the adsorbed molecule is reminiscent of the intrinsic binding energy of the molecule itself and is therefore similar for the flat surface and for the step. The transmission function depends on the type of molecule and of the substrate and on the allowed energy levels of the deposited system. Depending on the channel type, a direct, or reverse, proportionality exists between the conductance and the binding energy.
机译：在这项研究中，考虑了小烃分子与单层SA步骤的相互作用。计算的目的是根据入射分子的类型对硅台阶的吸附能力进行系统描述。该研究涉及沉积系统的电子结构及其传输性能，平坦的，二聚化的表面用作参考。这些计算基于半经验哈密顿量，该哈密顿量适用于总能量和电导率的评估，并且最后一个量是从散射理论中获得的。已经发现，尽管台阶比平坦表面的凹陷弱，但是吸附是可能的，并且分子结合到台阶上。结合能和被吸附分子的类型之间的功能关系让人联想到分子本身的固有结合能，因此对于平坦表面和台阶而言相似。传输函数取决于分子和底物的类型以及沉积系统的允许能级。根据通道类型的不同，电导和结合能之间存在正比例关系。

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