Related papers: Ab initio study of step formation and self-diffusi…
The results of a density-functional-theory study of the formation energies of (100)- and (111)-faceted steps on the Pt(111) surface, as well as of the barrier for diffusion of an adatom on the flat surface, are presented. The step formation…
Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…
We use ab initio static relaxation methods and semi-empirical molecular-dynamics simulations to investigate the energetics and dynamics of the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that the dynamical energy…
For a set of fcc metals our total energy calculations, based on many body potentials, show that activation barriers for lateral manipulation of an adatom at a step edge depend on the tip/substrate composition. Of the six homogeneous systems…
Homoepitaxial step-flow growth of high-quality $\beta$-Ga$_{2}$O$_{3}$ thin films is essential for the advancement of high-performance Ga$_{2}$O$_{3}$-based devices. In this work, the step-flow growth mechanism of $\beta$-Ga$_{2}$O$_{3}$…
We performed molecular statics calculations of energy barriers for adatom moves in the vicinity of steps on Pt(111) surface. We used the semi-empirical many-body Rosato--Guillope--Legrand potential and we systematically calculated barriers…
We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the Ag atom diffusion between the half unit cells (HUCs) on the Si(111)-(7x7) surface with and without the tip of the…
The steps at the crystal surfaces could be transparent for the migrating adatoms. In the case of significant transparency the velocity of a given step in a given moment is affected by detachment of atoms from rather distant steps in rather…
The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…
The growth morphology of clean silver exhibits a profound anisotropy: The growing surface of Ag(111) is typically very rough while that of Ag(100) is smooth and flat. This serious and important difference is unexpected, not understood, and…
We have calculated the vibrational dynamics and thermodynamics for Cu adatom hopping on terraces and near step edges on Cu(100) and Cu(110), using the embedded atom method for the interatomic potential. The local vibrational densities of…
The puzzling experimental observations of Ag addimer formation on the Si(100) surface upon vapor deposition at low temperature, even as low as 140 K, reported by Huang et al. [Phys. Chem. Chem. Phys. 2021, 23, 4161], is explained by facile…
We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a…
Coarse-grained modeling of dynamics on vicinal surfaces concentrates on the diffusion of adatoms on terraces with boundary conditions at sharp steps, as first studied by Burton, Cabrera and Frank (BCF). Recent electromigration experiments…
A model is presented for obtaining the step formation energy for metallic islands on (111) surfaces from Monte Carlo simulations. This model is applied to homo (Cu/Cu(111), Ag/Ag(111)) and heteroepitaxy (Ag/Pt(111)) systems. The embedded…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
Adatom incorporation into the ``faceted'' steps bordering the 2D nanoislands is analyzed. The step permeability and incorporation coefficients are derived for some typical growth situations. It is shown that the step consisting of…
Energy barriers for different moves of a single Rh adatom in the vicinity of steps on Rh(111) surface are studied with molecular statics. Interatomic interactions are modeled by the semi-empirical many-body Rosato-Guillope-Legrand…
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…
The Burton-Cabrera-Frank (BCF) model for the flow of line defects (steps) on crystal surfaces has offered useful insights into nanostructure evolution. This model has rested on phenomenological grounds. Our goal is to show via scaling…