Prediction of reconstruction in heteroepitaxial systems using the Frenkel-Kontorova model

Abstract

Many heteroepitaxial metal-on-metal systems reconstruct into patterns of alternating domains of stacking faults separated by partial misfit dislocations. Here, we use two approaches to investigate the question of whether these can be predicted and controlled: (i) We map the system onto a one-dimensional Frenkel-Kontorova model, and then obtain a simple criterion to determine whether or not the surface will reconstruct; this had earlier been done for homoepitaxial systems, but is here generalized to the heteroepitaxial case. (ii) The two-dimensional Frenkel-Kontorova model is solved numerically by performing quenched molecular dynamics simulations. The necessary microscopic parameters are obtained by performing ab initio density functional theory calculations on the unreconstructed systems. The systems considered are overlayers of Fe, Co, Pt, Ag, Au, and Pb on a Ru(0001) substrate, as well as clean Ru(0001). The predictions of the two approaches agree with one another as well as with experiment. Both the presence and periodicity of the reconstruction are very sensitive to the value of "chemical potential" . Accordingly, we suggest that can be used to tune the periodicity so as to obtain a desired nanotemplate for subsequent growth of self-organized nanostructures.

Ab initioand cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism

“…Using the two-dimensional Frenkel-Kontorova model fit to ab initio data, it was found to be ∼−12 meV/Å 2 (Ref. 25).…”

Spontaneous Formate Oxidation on the 2D Surface Metal Fluoride Interface Reconstructed from the AgPdF Surface

“…The 2D materials on the metal interface could result from the reconstruction of the nanoalloy surface induced by chemisorption of molecular , and external stimuli such as electric potential. , The adsorption–desorption of a molecular stimulus on the surface of the metal catalyst can directly alter the surface energy of the catalyst system, significantly change the charge transport, and drive the reconstruction, − delivering significant influences on the electrocatalytic performance with regard to initial states . Especially, when the thickness of the adlayer on the substrate enters at the nanoscale, exotic physicochemical phenomena and unprecedented functionalities different from those of common bulk materials would emerge, owing to the peculiar electronic structure of the 2D ultrathin film, the substantial charge transfer at the interface, and the surface strain induced by the substrate. − …”