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Monoatomic Chains Deposited onto Silicon Steps Studied by Density Functional and Scattering Theories

机译:沉积在密度函数和散射理论研究的硅步骤上的MONOATOMIC链条

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The purpose of this study is the assessment of the properties of deposited atomic chains. Therefore linear chains of covalent and metallic atoms, i.e. As and Ag, deposited onto monolayer SA steps of the Si(100) surface have been considered. The study is based on a simple semi-empirical Hamiltonian, used for the evaluation of both the electronic structure and the conductance, and the calculations analyze the binding energies of chains of a variable length deposited onto steps in the light of the analogous energy of free-standing chains and of chains deposited onto the flat Si(100) surface. This comparison shows that the stability of the chain has a primary dependence on the type of the substrate, rather than on the chain length and composition, and increases in the order: free standing, deposited onto SA, deposited onto Si(100). The central result of the calculations of the conductance is that the dependence of this quantity on the chain length and composition and on the type of substrate parallels the one of the binding energy.
机译:本研究的目的是评估沉积的原子链的性质。因此,已经考虑了沉积在Si(100)表面的单层SA步骤上的共价和金属原子的线性链和金属原子,即Ag。该研究基于简单的半经验哈密尔顿,用于评估电子结构和电导,并且计算分析了沉积在步骤的可变长度的链条的粘合能量,依次自由的类似能量沉积在扁平Si(100)表面上的链条和沉积在扁平Si(100)表面上的链条。该比较表明,链的稳定性具有对基板的类型的主要依赖性,而不是在链长和组合物上,并且顺序增加:沉积在Si(100)上的Sa上的自由静止。电导计算的中心结果是该数量对链长和组成以及基板类型的依赖性使得具有结合能量之一。

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