Ab initio calculation of contact effects on electron transport through single molecules by the RTM/NEGF method

Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations.

We investigate electron transport through single conjugated molecules--including benzenedithiol, oligophenylene ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different contact structures--by using a single-particle Green function method combined with density functional theory calculation. We focus on the effect of the basis set...

Ab initio study of charge transport through single oxygen molecules in atomic aluminum contacts

S. Wohlthat,1,2,* F. Pauly,1,2 J. K. Viljas,1,2 J. C. Cuevas,1,2,3 and Gerd Schön1,2 1Institut für Theoretische Festkörperphysik and DFG Center for Functional Nanostructures, Universität Karlsruhe, D-76128 Karlsruhe, Germany 2Institut für Nanotechnologie, Forschungszentrum Karlsruhe, D-76021 Karlsruhe, Germany 3Departamento de Física Teórica de la Materia Condensada C-V, Universidad Autónoma de...

Single-reference ab initio methods for the calculation of excited states of large molecules.

Contact atomic structure and electron transport through molecules.

Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the variable situations that may arise in break junction experiments; our approach is a combined density functional theory and Green function technique. We focus on eff...

Ab Initio Studies of Rotation and Solvent Effects for two important membrane molecules: DPPC and DMPC

DPPC (dipalmitoylphosphatidylcholine) and DMPC (dimyristoylphosphatidylcholine) are taken asphospholipids with an equal polar heads and with the difference in the length of hydrocarbonchains. Results obtain from the structural optimization of the isolated DPPC and DMPC in the gasphase, at the Hartree-Fock level of theory by means of STO-3g,3-21G, 6-31G and 6-31G* basissets. the most important d...