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首页> 外文期刊>Solid State Communications >The structural, electronic and transport properties of monatomic chains deposited onto silicon surfaces: A study at semi-empirical level
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The structural, electronic and transport properties of monatomic chains deposited onto silicon surfaces: A study at semi-empirical level

机译：沉积在硅表面上的单原子链的结构，电子和传输性质：半经验水平的研究

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The purpose of this study is the assessment of the properties of deposited nanostructures with a perspective on the 1D limit. Therefore linear, single-atom chains deposited onto the Si(100) surface and onto monolayer steps of this surface have been considered. The elements forming the chains are covalent and metallic atoms, i.e. As, Al, Ni, Ag and Co, and the properties analyzed are the chain structure, its electronic charge and conductance. The calculations are based on a simple semi-empirical Hamiltonian, which is applied to the evaluation of both the electronic structure and the conductance, and on a cluster model of the exposed surface. The study of the structural properties shows that the linear structure is, in essence, maintained in all cases though some fuzziness is observed in the deposited structures. The binding energies and the density of states show a subtle, but appreciable, dependence on the structure of the exposed surface and on the chain composition. These differences are of paramount importance for the conductance and lead to the formation of well-defined resonances.
机译：这项研究的目的是从一维极限的角度评估沉积的纳米结构的特性。因此，已经考虑了沉积在Si（100）表面以及该表面的单层台阶上的线性单原子链。形成链的元素是共价原子和金属原子，即Al，Ni，Ag和Co，分析的性质是链结构，其电子电荷和电导率。这些计算基于简单的半经验哈密顿量，该哈密顿量适用于电子结构和电导率的评估，还基于裸露表面的聚类模型。对结构性能的研究表明，尽管在沉积的结构中观察到了一些模糊性，但在所有情况下线性结构基本上都能保持。结合能和态密度显示出对暴露表面的结构和链组成的微妙但可观的依赖。这些差异对于电导至关重要，并导致形成明确定义的共振。

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