Effective Coupling Model to Treat the Odd-Even Effect on the Current-Voltage Response of Saturated Linear Carbon Chains Single-Molecule Junctions.

The calculation of the electrical charge transport properties of alkanes with ( = 4-11) was performed to understand the odd-even effect on its current-voltage response. The extended molecule and broadband limit models were used to describe the molecular junction and covalent coupling with the electrodes. It was shown that among the participating molecular orbitals, HOMO and HOMO-1 are the ones with the most charge transport contribution.

Charge Transport in Conjugated and Saturated Hydrocarbons: Comparing Ballistic and Cotunneling Contributions.

The comparison between electrical transport in CHS alkane and CHS alkene ( = 4, 6, 8, 10) is studied by using a generalized Breit-Wigner approach and considering coherent transport mechanisms and eventual changes in the state of charge (i.e., cotunneling processes) for both molecules.

Generalized Breit-Wigner treatment of molecular transport: Charging effects in a single decanedithiol molecule.

We examine the relative contribution of ballistic and elastic cotunneling mechanisms to the charge transport through a single decanedithiol molecule linked to two terminal clusters of gold atoms. For this, we first introduced a conceptual model that permits a generalization of the Breit-Wigner scattering formalism where the cation, anion, and neutral forms of the molecule can participate with different probabilities of the charge transfer process, but in a simultaneous manner. We used a density functional theory treatment and considered the fixed geometry of each charge state to calculate the corresponding eigenvalues and eigenvectors of the extended system for different values of the external electric field.