Related papers: Electron Localization on Molecular Surfaces by Met…
We study the adsorption of polymer chains on a fluctuating surface. Physical examples are provided by polymer adsorption at the rough interface between two non-miscible liquids, or on a membrane. In a mean-field approach, we find that the…
We enumerate all local minima of the energy landscape for model rigid adsorbates characterized by three or four equivalent binding sites (e.g., thiol groups) on a close-packed (111) surface of a face-centered-cubic crystal. We show that the…
Near-critical binary mixtures containing ionic solutes near a charged wall preferentially adsorbing one component of the solvent are studied. Within the Landau-Ginzburg approach extended to include electrostatic interactions and the…
High-sensitivity laser spectroscopy is integral to applications like atomic clocks, quantum computers, and chemical sensing. Lowering atomic temperature decreases spectral Doppler broadening and increases transit time across the excitation…
The interaction of metals with carbon materials, specifically with graphene, is of importance for various technological applications. In particular, intercalation of alkali metals is believed to provide a means for tuning the electronic…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
We study the effect of surface adsorption of 27 different adatoms on the electronic and magnetic properties of monolayer black phosphorus using density functional theory. Choosing a few representative elements from each group, ranging from…
The first numerical simulation of the process of ionization of an atom adsorbed on a metal surface by the subfemtosecond pulse is presented. The streaking scheme is considered, when a weak sub-femtosecond pulse comes together with a strong…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Despite being the major cause of battery safety issues and detrimental performance, a comprehensive growth mechanism for metallic lithium deposited at electrode surfaces in lithium metal batteries remains elusive. While lithium surface…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
Focused electron beam induced deposition of pure materials from aqueous solutions has been of interest in recent years. However, controlling the liquid film in partial vacuum is challenging. Here we modify the substrate to increase control…
Surface plasmons on metals can concentrate light into sub-nanometric volumes and on these near atomic length scales the electronic response at the metal interface is smeared out over a Thomas-Fermi screening length. This nonlocality is a…
We realized and experimentally tested a conceptually new kind of electrically thin absorbers of electromagnetic waves. The idea is to utilize a single layer of precisely designed meta-atoms. This allows one to design an absorber with…
We compare energy spectra, electron localization and optical absorption of square and diamond quantum rings and analyze how sample geometry affects those features. We show that low energy levels of diamond rings form two groups delocalized…
My thesis mostly focusses on the systems of porphyrin molecules adsorbed on single-crystalline metallic surfaces. Cyclic tetrapyrrole porphyrins play key roles in many important chemical and biological processes, such as oxygen transport in…
Metal components are extensively used as current collectors, anodes, and interlayers in lithium-ion batteries. Integrating these functions into one component enhances the cell energy density and simplifies its design. However, this…
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…