相关论文: Energy barriers for diffusion on stepped Pt(111) s…
Plenty of saddles on a multidimensional potential energy surface(PES) of two-dimensional microclusters, where atoms are interacting via Morse potential, are numerically located. The reaction paths emanating from the two types of the local…
Diffusion of Ga adatom at the As rich, low temperature c(4$\times$4) reconstructions of GaAs(001) surface is analyzed. We use known energy landscape for the motion of Ga adatom at two different $\alpha$ and $\beta$ surface phases to…
We investigate the growth kinetics on vicinal GaAs(001) surfaces by making detailed comparisons between reflection high--energy electron--diffraction specular intensity measured near in--phase diffraction conditions and the surface step…
We study the dynamics of adatoms in a model of vicinal (11m) fcc metal surfaces. We examine the role of different diffusion mechanisms and their implications to surface growth. In particular, we study the effect of steps and kinks on adatom…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level. The concept of activation barriers is very…
Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2x1 surface reveal an interesting mechanism that differs significantly from a direct path between optimal binding sites, which are located in between dimer…
We explore the effect of faceting on possible mechanisms for mass transport around electromigration voids in aluminum interconnects. Motivated by linear response estimates which suggest that particle flux would be much higher along steps…
The stationary phase method is applied to diffusion by a potential barrier for an incoming wave packet with energies greater then the barrier height. It is observed that a direct application leads to paradoxical results. The correct…
Here we present a structural study of pentacene (Pn) thin films on vicinal Ag(111) surfaces by He atom diffraction measurements and density functional theory (DFT) calculations supplemented with van der Waals (vdW) interactions. Our He atom…
We study the behavior of single atoms on an infinite vicinal surface assuming certain degree of step permeability. Assuming complete lack of re-evaporation an ruling out nucleation the atoms will inevitably join kink sites at the steps but…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
We present results for collective diffusion of adatoms on a stepped substrate with a submonolayer coverage. We study the combined effect of the additional binding at step edge, the Schwoebel barrier, the enhanced diffusion along step edges,…
We develop a theory for the inclusion of adatom interactions in second layer nucleation occurring in epitaxial growth. The interactions considered are due to ring barriers between pairs of adatoms and binding energies of unstable clusters.…
Using density-functional theory with the local-density approximation and the generalized gradient approximation we compute the energy barriers for surface diffusion for Ag on Pt(111), Ag on one monolayer of Ag on Pt(111), and Ag on Ag(111).…
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 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 diffusion of two dimensional adatom islands (up to 100 atoms) on Cu(111) has been studied, using the self-learning Kinetic Monte Carlo (SLKMC) method [1]. A variety of multiple- and single-atom processes are revealed in the simulations,…
We propose algorithms for determining both lower and upper bounds for the energy barriers encountered by a flux line in moving through a two-dimensional random potential. Analytical arguments, supported by numerical simulations, suggest…