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 C n H 2n S 2 with (n = 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. Moreover, the odd–even effect is caused by the alternation of the eigenvalues of some frontier orbitals as a function of the number of carbons, especially the HOMO that dominates the electrical transport. It could also be noted that when the current is analyzed outside the resonance, the relationship with the number of carbons exponentially decays, confirming the reports in the literature. To the best of our knowledge, a first principle study of the odd–even effect in symmetric systems composed by linear saturated carbon chains covalently coupled to electrodes has not been reported yet.