Related papers: Quantum size effect on the dissociation of O2 mole…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
Molecular nitrogen is one of the key species in the chemistry of interstellar clouds and protoplanetary disks and the partitioning of nitrogen between N and N2 controls the formation of more complex prebiotic nitrogen-containing species.…
We report the optical absorption characteristics and the photocurrent spectra for large-area molecular junctions containing different molecular structures and thicknesses. Through experimental assessment of the optical absorption of…
The interface and electronic structure of thin (~20-74 nm) Co3O4(110) epitaxial films grown by oxygen-assisted molecular beam epitaxy on MgAl2O4(110) single crystal substrates have been investigated by means of real and reciprocal space…
Ultrathin films of intrinsic magnetic topological insulator MnBi2Te4 exhibit fascinating quantum properties such as quantum anomalous Hall effect and axion insulator state. In this work, we systematically investigate the evolution of the…
Conductivity of quantized multilayer metal films is analyzed with an emphasis on scattering by rough interlayer interfaces. Three different types of quantum size effect (QSE) in conductivity are predicted. Two of these QSE are similar to…
Atomic layer deposition was used to synthesize niobium silicide (NbSi) films with a 1:1 stoichiometry, using NbF5 and Si2H6 as precursors. The growth mechanism at 200oC was examined by in-situ quartz crystal microbalance (QCM) and…
As a novel and promising 2D material, bismuth oxyselenide (Bi$_2$O$_2$Se) has demonstrated significant potential to overcome existing technical barriers in various electronic device applications, due to its unique physical properties like…
The design and fabrication of materials that exhibit both semiconducting and magnetic properties for spintronics and quantum computing has proven difficult. Important starting points are high-purity thin films as well as fundamental…
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…
Degradation of co-evaporated CH3NH3PbI3 thin films was investigated with x-ray photoelectron spectroscopy (XPS) and x-ray diffraction (XRD) as the films were subjected to exposure of oxygen, dry air, ambient, or H2O. The co-evaporated thin…
Superconductivity realized in bilayer nickelate thin films enables direct spectroscopic and transport studies at ambient pressure. However, a persistent two-step resistive transition remains a major barrier to achieving optimal…
The Pd, and Pt based ABO2 delafossites are a unique class of layered, triangular oxides with 2D electronic structure and a large conductivity that rivals the noble metals. Here, we report successful growth of the metallic delafossite PdCoO2…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
Thin films of the high-temperature superconductor HgBa$_2$CaCu$_2$O$_{6+\delta}$ have been prepared on SrTiO$_3$ substrates by pulsed-laser deposition of precursor films and subsequent annealing in mercury-vapor atmosphere. The…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
By using first-principles approach, the interaction of CO${_2}$ with (001) surfaces of six cubic ABO${_3}$ perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO${_2}$ adsorption results in the formation of highly…
By means of ab initio calculations, we have investigated the effect of H adsorption in the structural, electronic and magnetic properties of ultrathin Co films on Ru(0001). Our calculations predict that H occupies hollow sites preserving…