Abstract
The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green's functions method. The I–V curves for the chains composed of an even number of atoms and attached to gold electrodes through sulfur exhibit two plateaus where the current becomes bias independent. In contrast, when the number of carbon atoms in the chain is odd, the electric current simply increases monotonically with bias. This peculiar behavior is attributed to dimerization of the chains, directly resulting from their one-dimensional nature. The finding is expected to be helpful in designing molecular devices, such as carbon-chain-based transistors and sensors, for nanoscale and biological applications.
Highlights
The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green’s functions method
In contrast with the abovementioned nanostructures, mono-atomic carbon chains (MACCs) have truly 1D features since their radius is minimal for carbon and each C atom neighbors only two other C atoms
Lang and Avouris [12, 13] investigated the properties of MACCs in the limit of low voltage, and concluded that the zero-bias conductance of MACCs varies in an oscillatory manner with the number of carbon atoms in the chain
Summary
The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green’s functions method. It is interesting to investigate the electrical conductance of MACCs. Over the last few years, a number of studies have addressed this problem [7]–[16], starting from the seminal work of Guo and coworkers [7]–[11], who designed a method for calculating quantum transport in molecular junctions, and investigated various devices made either from a single atom [7] or from a small nanostructure [8]–[10].
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
