Related papers: Inelastic Decay of Electrons in the Shockley-type …
The properties of Shockley-type interface states between $\pi$-conjugated organic molecular layers and metal surfaces are investigated by time-resolved two-photon photoemission experiments and density functional theory. For perylene- and…
We present a theoretical many-body analysis of the electron-electron (e-e) inelastic damping rate $\Gamma$ of electron-like excitations in the Shockley surface state band of Ag(111). It takes into account ab-initio band structures for both…
The interfacial band structures of multilayer systems play a crucial role for the ultrafast charge and spin carrier dynamics at interfaces. Here, we study the energy- and momentum-dependent quasiparticle lifetimes of excited states of a…
A theoretical many-body analysis is presented of the electron-electron inelastic lifetimes of Shockley electrons and holes at the (111) surface of Cu. For a description of the decay of Shockley states both below and above the Fermi level,…
The structural and vibrational properties of metal-organic interfaces have been examined by means of infrared (IR) absorption spectroscopy and density functional theory (DFT) with an approach accounting for long-range dispersive…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
Using many-body perturbation theory and density functional perturbation theory, we study the vibrational spectra of the internal stretch (IS) mode of CO on Pd(111) for the bridge and hollow adsorption structures that are experimentally…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
The radiative decay of excited states of the negative ion of rhodium, Rh$^-$, has been investigated experimentally and theoretically. The experiments were conducted at the Double ElectroStatic Ion Ring Experiment (DESIREE) facility at…
A free-electron like band has recently been observed in a monolayer of PTCDA (3,4,9,10-perylene tetracarboxylic dianhydride) molecules on Ag(111) by two-photon photoemission [Schwalb et al., Phys. Rev. Lett. 101, 146801 (2008)] and scanning…
We present a quantitative many-body analysis using the GW approximation of the decay rate $\Gamma$ due to electron-electron scattering of excitations in the Shockley surface state band of Ag(111), as measured using the scanning tunnelling…
Molecular materials enable a vast variety of functionalities for novel electronic and spintronic devices. The unique possibility to alter or substitute organic molecules or metallic substrates offers the opportunity to modify and optimize…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
We present a detailed study of a monolayer film of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Ag(111) (the PTCDA/Ag(111) system). The study is done within density functional theory with the use of the periodic slab model.…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
The dynamics of Ag(111) surface state electrons confined to nanoscale hexagonal and triangular vacancy islands are investigated using scanning tunneling spectroscopy. The lifetimes of quantised states with significant amplitude near the…
Orbital degeneracy of the electronic conduction band edge in silicon is a potential roadblock to the storage and manipulation of quantum information involving the electronic spin degree of freedom in this host material. This difficulty may…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively.…
We develop a simple model to compute the energy-dependent decay factors of metal-induced gap states in metal/insulator interfaces considering the collective behaviour of all the bulk complex bands in the gap of the insulator. The agreement…