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Impact of dimerization and stretching on the transport properties of molybdenum atomic wires

机译：二聚化和拉伸对钼原子线传输性能的影响

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We study the electrical and transport properties of monatomic Mo wires with different structural characteristics. We consider first periodic wires with interatomic distances ranging between the dimerized wire to that formed by equidistant atoms. We find that the dimerized case has a gap in the electronic structure which makes it insulating, as opposed to the equidistant or near-equidistant cases which are metallic. We also simulate two conducting one-dimensional Mo electrodes separated by a scattering region which contains a number of dimers between 1 and 6. The I-V characteristics strongly depend on the number of dimers and vary from ohmic to tunneling, with the presence of different gaps. We also find that stretched chains are ferromagnetic.
机译：我们研究了具有不同结构特征的单原子钼丝的电学和输运性质。我们考虑第一周期导线，其原子间距离在二聚体导线与等距原子形成的原子之间。我们发现，与金属等距或近等距的壳体相反，二聚化的壳体在电子结构中具有使其绝缘的间隙。我们还模拟了由分散区域分隔的两个导电一维Mo电极，该散射区域包含1到6之间的多个二聚体。I-V特性强烈取决于二聚体的数量，并且从欧姆到隧穿都有不同的间隙。我们还发现，拉伸链是铁磁性的。

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