Related papers: Work-function and structures of (100), (111) and (…

Using scanning tunneling microscopy together with the first-principles density functional theory calculations we study structural properties of the Si(111)5x2-Au surface covered by Ag adatoms. The STM topography data show that a…

A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…

Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…

The Niobium surface is almost always covered by a native oxide layer which greatly influences the performance of superconducting devices. Here we investigate the highly stable Niobium oxide overlayer of Nb(110), which is characterised by…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…

Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…

We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…

Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…

The structural and magnetic properties of Fe octaethylporphyrin (OEP) molecules on Cu(001) have been investigated by means of density functional theory (DFT) methods and X-ray absorption spectroscopy. The molecules have been adsorbed on the…

Scanning tunneling microscope data from a dinuclear Co(II) complex adsorbed on Au(111) are analysed using density functional theory calculations. We find that the interaction with the substrate substantially changes the geometry of the…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…

We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu$_2$Si$_2$. We have performed relativistic full-potential calculations…

A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…

Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…