Electromechanical Properties of One Dimensinal Carbon Chains

摘要

Carbon based nanostructures such as graphene and carbon nanotubes have received widespread attention due to their unique mechanical and electronic properties. This paper describes a quantum mechanics based study of the electronic band structures and transport properties of one-dimensional (1D) carbon chains, the thinnest nanowires available in nature. The study is based on the application of density functional theory and non-equilibrium Green's function where maximally localized Wannier functions and Landauer formalism are combined to compute the electronic band structures and quantum conductance of the 1D carbon chains. The simulation result indicates that the peak quantum conductance of 1D carbon chains is about five times smaller than that of carbon nanotubes. However, the quantum conductance is also a function of the length and chemical bonds of the carbon chains. When the carbon chains are mechanically strained at 3%, the quantum conductance is reduced by about 50%. This result suggests 1D carbon chains can provide ultra high-resolution electromechanical measurements of important biomolecules such as DNA.