Single Adatom Adsorption and Diffusion on Fe Surfaces
نویسندگان
چکیده
Using Embedded-atom-method (EAM) potential, we have performed in detail molecular dynamics studies on a Fe adatom adsorption and diffusion dynamics on three low miller index surfaces, Fe (110), Fe (001), and Fe (111). Our results present that adatom adsorption energies and diffusion barriers on these surfaces have similar monotonic trend: adsorption energies, Ea(110) < Ea(001) < Ea(111), diffusion barriers, Ed(110) < Ed(001) < Ed(111). On the Fe (110) surface, adatom simple jump is the main diffusion mechanism with relatively low energy barrier; nevertheless, adatoms exchange with surface atoms play a dominant role in surface diffusion on the Fe (001).
منابع مشابه
First - principles study of adsorption and diffusion on Ge / Si ( 001 ) - ( 2 · 8 ) and Ge / Si ( 105 ) - ( 1 · 2 ) surfaces
Using first-principles total-energy calculations, we have investigated the adsorption and diffusion of Si and Ge adatoms on Ge/ Si(001)-(2 · 8) and Ge/Si(105)-(1 · 2) surfaces. The dimer vacancy lines on Ge/Si(001)-(2 · 8) and the alternate SA and rebonded SB steps on Ge/Si(105)-(1 · 2) are found to strongly influence the adatom kinetics. On Ge/Si(001)-(2 · 8) surface, the fast diffusion path i...
متن کاملFirst-principles study of adsorption, diffusion, and charge stability of metal adatoms on alkali halide surfaces
In this work we have performed first-principles calculations based on the spin-polarized density-functional theory for the adsorption and diffusion of Au, Ag, and Pb atoms on NaCl 001 , KCl 001 , and KBr 001 surfaces. We consider also the influence of adatom charge on the adsorption and diffusion. In order to characterize the different systems we explicitly calculate charge transfer between sur...
متن کاملSubmonolayer Ag films on Fe(100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics
Epitaxial growth of Ag on Fe(100) and postdeposition relaxation have been studied in several experiments. We provide a first-principles density functional theory analysis of key adatom interaction energies and diffusion barriers controlling growth and relaxation kinetics for the submonolayer regime, as these have not been assessed previously. A cluster expansion approach is used to obtain an ex...
متن کاملInitial stages of Ti growth on diamond (100) surfaces: from single adatom diffusion to quantum wire formation.
Using first-principles total energy calculations within density functional theory, we investigate the energetics, kinetics, and transport properties of Ti on clean and hydrogen-terminated diamond (100)-2x1 surfaces at increasing Ti coverages. On a clean surface, an isolated Ti adatom prefers to adsorb on top of a C-C dimer row, and also diffuses faster along the dimer row direction. As the Ti c...
متن کاملInhibiting Adatom diffusion through surface alloying.
Ab initio and kinetic Monte Carlo calculations elucidate the electronic nature of surface Sn alloying on the stability and mobility of a Cu adatom on the Cu-Sn (111) alloy surface. Sn atoms segregate on the surface and introduce forbidden areas around them within which adatom adsorption is strictly prohibited. In addition they reduce dramatically both the binding and the mobility of Cu adatoms ...
متن کامل