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.

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO by Single Vacancy Iron-Doped Graphene.

Graphene doped with different transition metals has been recently proposed to adsorb CO and help reduce the greenhouse effect. Iron-doped graphene is one of the most promising candidates for this task, but there is still a lack of full understanding of the adsorption mechanism. In this work, we analyze the electronic structure, geometry, and charge redistribution during adsorption of CO molecules by single vacancy iron-doped graphene by DFT calculations using the general gradient approximation of Perdew, Burke, and Ernzernhof functional (PBE) and the van der Waals density functional (vdW).