The reconstruction of Ni and Rh (001) surfaces upon Carbon, Nitrogen, or Oxygen adsorption

Abstract

Nickel and Rhodium (001) surfaces display a similar - as from STM images - clock reconstruction when half a monolayer of C/Ni, N/Ni or O/Rh is adsorbed; no reconstruction is observed instead for O/Ni. Adsorbate atoms sit at the center of the black squares of a chess-board, $c(2\times 2)$, pattern and two different reconstructions are actually compatible with the observed STM images - showing a $(2\times 2)p4g$ pattern - according to whether a rotation of the black or white squares occurs. We report on a first - principles study of the structure of X/Ni(001) and X/Rh(001) surfaces (X=C,N,O) at half a monolayer coverage, performed using density-functional theory. Our findings are in agreement with all available experimental information and shed new light on the mechanisms responsible for the reconstructions. We show that the same substrate may display different reconstructions - or no reconstruction - upon adsorption of different atomic species, depending on the relative importance of the chemical and steric factors which determine the reconstruction.

18 pages, 5 figures

References in corpus (1)

• The reconstruction of Rh(001) upon oxygen adsorption

Cited by in corpus (5)

• A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
• On the origin of the C induced $p4g$ reconstruction of Ni(001)
• Interaction of carbon clusters with Ni(100) : Application to the nucleation of carbon nanotubes
• Ab initio calculations of adsorbate-induced stress on Ni(100)
• When Surface Dynamics Fakes Symmetry -- Oxygen on Rh(100) Revisited