Related papers: Energy Shift and Wavefunction Overlap of Metal-Org…
Resonance-enhanced multiphoton ionization (REMPI) in potassium atom is investigated within the strong coupling regime using photoelectron momentum imaging techniques. The kinetic energy distribution of the ionized electrons reveals the…
We analyze the effects of sp^2/sp^3 bond-aspect ratio on the transport properties of amorphous carbon quasi-1D structures where structural disorder varies in a very non-linear manner with the effective bandgap. Using a tight-binding…
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composition of metal-organic frameworks (MOFs) can be tuned by the…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
We study the adsorption geometry of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) on Ag(111) and Cu(111) using X-ray standing waves. The element-specific analysis shows that the carbon core of the molecule adsorbs in a planar…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
We have employed x-ray spectroscopy to probe the charge changing process only in the bulk of the foil when swift heavy ions pass through it. In contrast, the electromagnetic methods take into account integral effect of the charge changing…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
The energy bands and the global density of states are computed for superconductor / normal-metal superlattices in the clean limit. Dispersion relations are derived for the general case of insulating interfaces, including the mismatch of…
Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can play an important role in electron transport. However,…
Most of our quantitative understanding of disorder-induced metal-insulator transitions comes from numerical studies of simple noninteracting tight-binding models, like the Anderson model in three dimensions. An important outstanding problem…
We report on the effect of ligand exchange of copper sulphide selenide as well as copper selenide nanocrystals with the organic pi-system Cobalt beta-tetraaminophthalocyanine and analyse changes in the structural, optical as well as…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…