Ultrafast electron transfer between adsorbed organic molecules and metal substrates is studied. In particular, the dynamics of active in nitroethylene anion/metal-copper surface system has been followed real time using a wave packet propagation approach, allowing rigorous analysis decay molecule-localized electronic resonances. We find that strong coupling with substrate leads to an extremely s...

Stochastic wave function formalism is briefly introduced and applied to study the dynamics of open quantum systems; in particular, diffusion Xe atoms adsorbed on a Pt(111) surface. By starting from Lindblad functional within microscopic Caldeira–Leggett model for linear dissipation, stochastic differential equation (Ito^-type equation) straightforwardly obtained. The so-called intermediate scat...

Adsorbate induced work function modification of Ni have been investigated by means first-principles calculations. More specifically, the adsorption Li, Na, Si, Zr, Pd, Pt, or Sn at various coverages on low-index surface models considered. In case Sn, a more thorough investigation was performed comparing as an overlayer structure with alloy formation. Our calculations suggest that most stable Sn...

Femtosecond transient absorption spectroscopy has been used to investigate the electron-electron scattering dynamics in sulfate-covered gold nanoparticles of 2.5 and 9.2 nm in diameter. We observe an unexpected retardation of the absolute internal thermalization time compared to bulk gold, which is attributed to a negative feedback by the vibrationally excited sulfate molecules. These hot adsor...

The recently developed Classical Stochastic Diffusion Theory is applied to obtain the coverage dependence of desorption rates for Xe on W(111). Using the attractive Xe-Xe potential from gas phase experiments, we find a strong coverage dependence in the desorption rates and calculate Temperature Programmed Desorption Spectra (for a potential with reduced attractiveness) that are in excellent qua...

The importance of bridging length scales for materials is illustrated by three examples, nematic liquid crystals, strength of materials, and epitaxial growth. Emphasis is on the microscopic scale, with first-principles calculations of molecule–surface interaction, stacking-fault energies, interlayer interactions, diffusion barriers, and adsorbate–adsorbate interactions. Some pilot examples of u...

The diffraction of low energy electrons from disordered overlayers adsorbed on ordered substrates is treated theoretically by an extension of Beeby’s multiple scattering method. A lattice gas model is assumed for the disordered adsorbate layer. Multiple scattering within a certain area around each atom each atom of the overlayer and within the ordered substrate is treated self-consistently, the...