Related papers: Strong polarization-induced reduction of addition …
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different metallic and semiconducting surfaces. The…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
We demonstrate the reversible in situ photoreduction of molecular junctions of phosphomolybdate [PMo12O40]3- monolayer self-assembled on flat gold electrodes, connected by the tip of a conductive atomic force microscope. The conductance of…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
The induced surface charges appear to diverge when dielectric particles form close contacts. Resolving this singularity numerically is prohibitively expensive because high spatial resolution is needed. We show that the strength of this…
We report a first-principles description of the induced wake potential and density in real solids. The linear-response formalism is used to obtain the potential and density induced by an external charge penetrating through an inhomogeneous…
In X-ray photoelectron spectroscopy (XPS), the injected hole interacts with the electronic polarization cloud induced by the hole itself, ultimately resulting in a lower binding energy. Such polarization effect can shift the core-level…
The surface conductivity is measured by a four-probe technique for pentacene and rubrene single-crystals laminated on polarized and nearly unpolarized molecular monolayers with application of perpendicular electric fields. The polarization…
We present an experimental and theoretical study of the polarized photoluminescence spectrum of single semiconductor quantum dots in various charge states. We compare our high resolution polarization sensitive spectral measurements with a…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
The energetic positions of molecular electronic states at molecule/electrode interfaces are crucial factors for determining the transport and optoelectronic properties of molecular junctions. Strong light--matter coupling offers a potential…
We consider an ensemble of diatomic molecules resonantly coupled to an optical cavity under strong coupling conditions at normal incidence. Photodissociation dynamics is examined via direct numerical integration of the coupled…
We develop a general theory of electric polarization induced by inhomogeneity in crystals. We show that contributions to polarization can be classified in powers of the gradient of the order parameter. The zeroth order contribution reduces…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
The Kondo effect in quantum dots attached to ferromagnetic leads with general polarization directions is studied combining poor man scaling and Wilson's numerical renormalization group methods. We show that polarized electrodes will lead in…
New polarization potentials have been determined based on: 1) the latest photo-neutron cross section evaluation and a missing factor of two in previous work, and 2) the mass dependency of the symmetry energy, $a_{sym}(A)$. The magnitude of…