Institut de Physique et Chimie des Matériaux, Université de Strasbourg, UMR 7504 CNRS, Strasbourg, France.
Nano Lett. 2013 Aug 14;13(8):3487-93. doi: 10.1021/nl4018918. Epub 2013 Jul 25.
The first electrical-transport measurements of monatomic carbon chains are reported in this study. The chains were obtained by unraveling carbon atoms from graphene ribbons while an electrical current flowed through the ribbon and, successively, through the chain. The formation of the chains was accompanied by a characteristic drop in the electrical conductivity. The conductivity of the chains was much lower than previously predicted for ideal chains. First-principles calculations using both density functional and many-body perturbation theory show that strain in the chains has an increasing effect on the conductivity as the length of the chains increases. Indeed, carbon chains are always under varying nonzero strain that transforms their atomic structure from the cumulene to the polyyne configuration, thus inducing a tunable band gap. The modified electronic structure and the characteristics of the contact to the graphitic periphery explain the low conductivity of the locally constrained carbon chain.
本研究首次报道了单原子碳链的电输运测量结果。在电流流过碳纳米带并依次流过碳链的过程中,通过解开石墨烯带中的碳原子获得了这些碳链。在碳链形成的过程中,电导率会出现一个特征性的下降。碳链的电导率远低于之前理想碳链的预测值。基于密度泛函和多体微扰理论的第一性原理计算表明,随着碳链长度的增加,应变对碳链电导率的影响逐渐增大。事实上,由于碳链总是处于不断变化的非零应变状态,这会使其原子结构从累积烯转化为多炔构型,从而诱导出一个可调谐的带隙。这种电子结构的改变以及与石墨边缘的接触特性解释了局部受限碳链低电导率的原因。