First-principles study of 2,6-dimethyl-3,5-heptanedione: a beta-diketone molecular switch induced by hydrogen transfer

In this research, using nonequilibrium green's function integrated with density functional theory, we investigate the electronic transport properties of a beta-diketone (2,6-dimethyl-3,5-heptanedione) molecular wire induced by hydrogen transfer. The title molecule can be converted between two enol and keto forms. The electronic transmission factors, spatial spreading of molecular projected self-consistent Hamiltonian orbitals,on-offratio,I-Vcharacteristics, three different adsorption types (hollow, top, and bridge), the alteration of the electrode materials, Y, (Y = Au, Ag, and Pt), and HOMO-LUMO gaps relevant to these forms are thoroughly discussed. It can be concluded that due to the deformation of the title molecule (enol -> keto), there is a noticeable change in conductivity. As a result of this deformation, the conductivity is switched fromonstate (high conductivity and low resistance) tooffstate (low conductivity and high resistance). [GRAPHICS] .