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Transition-metal-oxide (TMO) heterostructures are promising candidates for building photon-harvesting devices which can exploit optimal quantum transport of charge excitations generated by light absorption. Here we address the explicit role…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
We theoretically explore the effect of a transverse electric field on the frictional response of a bi-layer of packed zwitterionic molecules. The dipole-moment reorientation promoted by the electric field can lead to either stick-slip or…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
The electric-field noise above a layered structure composed of a planar metal electrode covered by a thin dielectric is evaluated and it is found that the dielectric film considerably increases the noise level, in proportion to its…
The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often…
Sulfide solid state electrolytes are promising candidates to realize all solid state batteries due to their superior ionic conductivity and excellent ductility. However, their hypersensitivity to moisture requires processing environments…
First-principles calculations are performed to study the adsorption and dehydrogenation of ethylene on PdAu(001) bimetallic surfaces. The activation energies for C-H bond breaking of ethylene strongly depend on the ensemble effect.…
By deriving a generalized Harper's equation, we investigate the effects of temperature $T$ and hole doping $\d$ on antiferromagnetically correlated electrons under the influence of an applied magnetic field. We obtain a phase diagram in a…
Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since…
The incidence of very low energy electrons on metal surfaces is mainly dictated by the phenomenon of quantum mechanical reflection at the metal interface. Low energy electron reflection is insignificant in higher energy regimes, where the…
Effects of the electron-electron interaction on tunneling into a metal in ultra-high magnetic field (ultra-quantum limit) are studied. The range of the interaction is found to have a decisive effect both on the nature of the field-induced…
The structural and magnetic properties of Fe octaethylporphyrin (OEP) molecules on Cu(001) have been investigated by means of density functional theory (DFT) methods and X-ray absorption spectroscopy. The molecules have been adsorbed on the…
Surface-bound porphyrins are promising candidates for molecular switches, electronics and spintronics. Here, we studied the structural and the electronic properties of Fe-tetra-pyridil-porphyrin adsorbed on Au(111) in the monolayer regime.…
Hydrogen adsorption on delta-Pu (100) and (111) surfaces using the generalized gradient approximation of the density functional theory with Perdew and Wang functionals have been studied at both the spin-polarized level and the…
Surface effects on the electronic energy loss of charged particles entering a metal surface are investigated within linear-response theory, in the framework of time-dependent density functional theory. Interesting phenomena occur in the…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…