Related papers: Electron Localization on Molecular Surfaces by Met…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
We investigate deuterium atoms adsorbed on the surface of liquid helium in equilibrium with a vapor of atoms of the same species. These atoms are studied by a sensitive optical method based on spectroscopy at a wavelength of 122 nm,…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
For the lithium dimer we calculate cross sections for absorption of radiation from the vibrational-rotational levels of the ground X [singlet Sigma g +] electronic state to the vibrational levels and continua of the excited A [singlet Sigma…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
We study the adsorption of Li to graphene flakes described as aromatic molecules. Surprisingly the out of plane deformation is much stronger for the double adsorption from both sides to the same ring than for a single adsorption, although a…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
Mean-field theory and scaling arguments are presented to model polyelectrolyte adsorption from semi-dilute solutions onto charged surfaces. Using numerical solutions of the mean-field equations, we show that adsorption exists only for…
We evaluate the electric dipole absorption in small metal particles in a longitudinal electric field taking into account the Fermi-Thomas screening. When either the level broadening or the frequency of the field are larger than the mean…
The coupling of light to electrical charge carriers in semiconductors is the foundation of many technological applications. Attosecond transient absorption spectroscopy measures simultaneously how excited electrons and the vacancies they…
We present a theoretical study of the unielectronic energy spectra, electron localization, and optical absorption of triangular core-shell quantum rings. We show how these properties depend on geometric details of the triangle, such as side…
In an interesting new experiment the electronic structure of a magnetic atom adsorbed on the surface of Cu(111), observed by STM, was projected into a remote location on the same surface. The purpose of the present paper is to interpret…
We studied polyelectrolyte adsorption on a repulsive charged surface by scaling analysis. At low ionic strength and low surface charge density in which a single polyelectrolyte is able to be adsorbed onto the surface, different regimes in…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…