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Numerical study of self‐ and heterodiffusion on clean unreconstructed and missing‐row reconstructed Pt(110) surfaces
Author(s) -
Matrane I.,
Elkoraychy E.,
Sbiaai K.,
Mazroui M.,
Boughaleb Y.
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552672
Subject(s) - adsorption , relaxation (psychology) , atom (system on chip) , diffusion , molecular dynamics , materials science , molecular physics , energy (signal processing) , chemical physics , chemistry , atomic physics , computational chemistry , thermodynamics , physics , quantum mechanics , computer science , psychology , social psychology , embedded system
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.