Related papers: Energy Shift and Wavefunction Overlap of Metal-Org…
The formation of image-potential states at the interface between a graphene layer and a metal surface is studied by means of model calculations. An analytical one-dimensional model-potential for the combined system is constructed and used…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
The physics of collective optical response of molecular assemblies, pioneered by Dicke in 1954, has long been at the center of theoretical and experimental scrutiny. The influence of the environment on such phenomena is also of great…
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences - epitaxial tensile strain…
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
The structure of ionic adsorption layers is studied via a proper thermodynamic treatment of the electrostatic and non-electrostatic interactions between the surfactant ions as well as of the effect of thermodynamic non-locality. The…
Tailored optical excitations can steer a system along non-equilibrium pathways to metastable states with specific structural or electronic properties. The light-induced hidden state of 1T-TaS$_{2}$, with its strongly enhanced conductivity…
The electronic structure at the interface between a topological band insulator and a Mott insulator is studied within layer dynamical mean field theory. To represent the bulk phases of these systems, we use the generalized…
Advances in light sources and time resolved spectroscopy have made it possible to excite specific atomic vibrations in solids and to observe the resulting changes in electronic properties but the mechanism by which phonon excitation causes…
The spatial distribution and site- distribution of metal induced gap states (MIGS) are studied by thickness dependent near edge x-ray absorption fine structure (NEXAFS) and comparing the cation and anion edge NEXAFS. The thickness dependent…
We study in-plane lateral heterostructures of commensurate transition-metal dichalcogenides, such as MoS$_{2}$-WS$_{2}$ and MoSe$_{2}$-WSe$_{2}$, and find interfacial and edge states that are highly localized to these regions of the…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
Infinite-layer nickelate superconductors are typically synthesized as thin films and thus include, besides the more bulk-like inner layers, distinct surface and interface layers in contact with the vacuum and substrate, respectively. Here,…
The control of matter properties (transport, magnetic, dielectric,...) using synthesis as thin films is strongly hindered by the lack of reliable theories, able to guide the design of new systems, through the understanding of the interface…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
Strong electron correlation effects in the photophysics of quasi-one-dimensional $\pi$-conjugated organic systems such as polyenes, polyacetylenes, polydiacetylenes, etc., have been extensively studied. Far less is known on correlation…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…