Nanoelectronics – theory and simulation


G. Schull, T. Frederiksen, M. Brandbyge, and R. Berndt
Passing Current through Touching Molecules (Editors' suggestion )
Phys. Rev. Lett. 103, 206803 (2009) [arXiv:0910:1281]
Featured in Physics Focus story: Molecular currents

The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While the contact conductance of a single molecule between two Cu electrodes can vary up to a factor of 3 depending on electrode geometry, the conductance of the C60-C60 contact is consistently lower by 2 orders of magnitude. First-principles transport calculations reproduce the experimental results, allow a determination of the actual C60-C60 distances, and identify the essential role of the intermolecular link in bi- and trimolecular chains.

T. Frederiksen, C. Munuera, C. Ocal, M. Brandbyge, M. Paulsson, D. Sánchez-Portal, and A. Arnau
Exploring the Tilt-Angle Dependence of Electron Tunneling across Molecular Junctions of Self-Assembled Alkanethiols
ACS Nano 3, 2073-2080 (2009)

Electronic transport mechanisms in molecular junctions are investigated by a combination of first-principles calculations and current-voltage measurements of several well-characterized structures. We study self-assembled layers of alkanethiols grown on Au(111) and form tunnel junctions by contacting the molecular layers with the tip of a conductive force microscope. Measurements done under low-load conditions permit us to obtain reliable tilt-angle and molecular length dependencies of the low-bias conductance through the alkanethiol layers. The observed dependence on tilt-angle is stronger for the longer molecular chains. Our calculations confirm the observed trends and explain them as a result of two mechanisms, namely, a previously proposed intermolecular tunneling enhancement as well as a hitherto overlooked tilt-dependent molecular gate effect.

M. Paulsson, C. Krag, T. Frederiksen, and M. Brandbyge
Conductance of alkanedithiol single-molecule junctions: a molecular dynamics study
Nano Lett. 9, 117-121 (2009)

We study formation and conductance of alkanedithiol junctions using density functional based molecular dynamics. The formation involves straightening of the molecule, migration of thiol end-groups, and pulling out Au atoms. Plateaus are found in the low-bias conductance traces which decrease by 1 order of magnitude when gauche defects are present. We further show that the inelastic electron tunneling spectra depend on the junction geometry. In particular, our simulations suggest ways to identify gauche defects.