Related papers: Ab-initio density functional studies of stepped Ta…

We study several one dimensional step flow models. Numerical simulations show that the slope of the profile exhibits scaling in all cases. We apply a scaling ansatz to the various step flow models and investigate their long time evolution.…

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…

A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…

Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…

We present a detailed investigation of the structure and activity of extended defects namely monoatomic steps on (1x1)-TiO2(110). Specifically, the two most stable <001> and <1-11> step edges are considered. Employing an automated genetic…

Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized…

Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for…

We study the vicinal surface with adsorption below the roughening temperature, using the restricted solid-on-solid model coupled with the Ising model. We calculate the step tension $\gamma$ and the step-interaction coefficient $B$ by…

Networks of steps, seen in STM observations of vicinal surfaces on Au and Pt (110), are analyzed. A simple model is introduced for the calculation of the free energy of the networks as function of the slope parameters, valid at low step…

Level densities have been extracted from primary gamma spectra for 56,57-Fe and 96,97-Mo nuclei using (3-He,alpha gamma) and (3-He,3-He') reactions on 57-Fe and 97-Mo targets. The level density curves reveal step structures above the…

Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…

Two kinds of configurations involving steps on surfaces are reviewed. The first one results from an initially planar vicinal surface, i.e. slightly deviating from a high-symmetry (001) or (111) orientation. In some cases, these surfaces…

Step edges of topological crystalline insulators can be viewed as predecessors of higher-order topology, as they embody one-dimensional edge channels embedded in an effective three-dimensional electronic vacuum emanating from the…

Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications require precise control of TA interactions with the system of…

From a comparison of the absolute intensities of individual two-step cascades with known intensities of their primary and secondary transitions following thermal neutron capture the cascade and total population abilities of up to \~100…

The formation of atomic wires via pseudomorphic step-edge decoration on vicinal silicon surfaces has been analyzed for Ga on the Si(112) surface using Scanning Tunneling Microscopy and Density Functional Theory calculations. Based on a…

This paper reports a study of the influence of the step at a silicon surface under an uniaxial tensile stress, using an empirical potential. Our aim was to find conditions leading to nucleation of dislocations from the step. We obtained…

Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…

Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…