Numerical study of self‐ and heterodiffusion on clean unreconstructed and missing‐row reconstructed Pt(110) surfaces

Abstract

This article sheds light on the investigation of the diffusion and the adsorption of Pt and Au adatoms on the ideal (1 × 1) and the missing‐row structures ((1 × 2), (1 × 3), and (1 × 4)) of Pt(110) surfaces. This study is performed by using quenched molecular dynamics simulations combined with an interatomic potential derived from the embedded‐atom method (EAM). For each geometry, we have considered the homo‐ and heterogeneous systems: Pt/Pt and Au/Pt. The multilayer and adatom relaxation trends and adatom bond lengths with the first nearest neighbors were examined. We have found that the atomic relaxation is quantitatively different for all configurations. The static energy barriers for hopping and adsorption energy were calculated for all configurations and both systems. Thus, the analysis of our results provides interesting insights and a tentative idea about the geometry influence on the adsorption and the diffusion on the missing‐row reconstructed surfaces. Our numerical results were compared with some experimental and theoretical data available in the literature and a good agreement was achieved.

Morphological Surface Study of Silver Electrodeposition by Kinetic Monte Carlo‐Embedded Atom Method

“…[7][8][9] However, the later method cannot capture features and processes occurring beyond the nanosecond scale which limits its use to the very early stages of electrodeposition. In literature, both methods (MD and KMC) have been used with the embedded atom method (EAM) semiempirical potential to characterize metallic systems interactions, useful for many problems of interest such as diffusion of adatoms on metallic surfaces, [10,11] epitaxial growth, [12][13][14] mechanical properties investigation of metallic glass, [15,16] and metal electrodeposition. [17][18][19] In a combined experimental study with the KMC simulation, Wu et al [20] investigated the effect of process factors (temperature, electrode potential) on surface roughness of Cu-Sn-Zn thin film alloy by single-step electrodeposition.…”

A study of surface diffusion of ternary (Cu‐Ag‐Zr) adatoms clusters for applications in thin film formation

“…Numerical simulation of adsorption of the Pt and Au adatoms has been studied on the Pt(110) surface. The analysis of the results reveals that atomic relaxation, static energy barriers, hopping energy, and adsorption energy are quantitatively different for all homo and heterogeneous configurations . Recently, a combined DFT and MD‐based study has been conducted for the diffusion of dimers Pt 2 , Au 2 , and AuPt on Pt (110) surface which demonstrates that three dimers show the qualitatively different behaviour …”