Kavli Affiliate: Jos Zwanikken | Summary:The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard spheres) is considered. Specialised simulation techniques are employed that lead to efficient sampling of the arrangements and […]

Kavli Affiliate: Joseph M. Thijssen | Summary:In molecular charge transport, transition voltage spectroscopy (TVS) holds the promise that molecular energy levels can be explored at bias voltages lower than required for resonant tunneling. We investigate the theoretical basis of this novel tool, using a generic model. In particular, we study the length dependence of the […]

Kavli Affiliate: Roel H. M. Smit | Summary:Pt is known to show spontaneous formation of chains of metal atoms upon breaking a metallic contact. From model calculations these have been predicted to be spin polarized, which is reasonable in view of the Stoner enhanced susceptibility of bulk Pt and the increased density of states due […]

Kavli Affiliate: Kobus Kuipers | Summary:The field of plasmonics offers a route to control light fields with metallic nanostructures through the excitation of Surface Plasmon Polaritons (SPPs). These surface waves, bound to a metal dielectric interface, tightly confine electromagnetic energy. Active control over SPPs has potential for applications in sensing, photovoltaics, quantum communication, nano circuitry, […]

Kavli Affiliate: Joseph M. Thijssen | Summary:Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular motor based on electric field actuation and electric current detection of […]

Kavli Affiliate: Joseph M. Thijssen | Summary:We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium Green’s function (NEGF) calculations. Our method is based on a mapping of the […]

Kavli Affiliate: Martin Depken | Summary:Cytoskeletal networks of biopolymers are cross-linked by a variety of proteins. Experiments have shown that dynamic cross-linking with physiological linker proteins leads to complex stress relaxation and enables network flow at long times. We present a model for the mechanical properties of transient networks. By a combination of simulations and […]

Kavli Affiliate: Joseph M. Thijssen | Summary:We have combined ab initio quantum chemistry calculations with a rate-equation formalism to analyze electroluminescence spectra in single-molecule junctions, measured recently by several groups in Scanning Tunneling Microscope setups. In our method, the entire vibrational spectrum is taken into account. Our method leads to good quantitative agreement with both […]

Kavli Affiliate: Joseph M. Thijssen | Summary:In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single molecule junctions and they can provide a similar means of identification. We present a method to efficiently calculate […]

Kavli Affiliate: Laurens Kuipers | Summary:The ability to actively tune the properties of a nanocavity is crucial for future applications in photonics and quantum information. Two important man-made classes of materials have emerged to mold the flow of electromagnetic waves. Firstly, photonic crystals are dielectric nanostructures that can be used to confine and slow down […]