D. Alfe et al., The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen or oxygen adsorptions, SURF SCI, 437(1-2), 1999, pp. 18-28
Nickel and rhodium (001) surfaces display a similar tin terms of scanning t
unneling microscopy 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 x 2), pattern and two different reconstructions are actually compatib
le with the observed STM images - showing a (2 x 2)p4g pattern according to
whether a rotation of the black or white squares occurs. We report on a fi
rst-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 info
rmation and shed new light on the mechanisms responsible for the reconstruc
tions. We show that the same substrate may display different reconstruction
s (or no reconstruction) upon adsorption of different atomic species, depen
ding on the relative importance of the chemical and steric factors that det
ermine the reconstruction. (C) 1999 Published by Elsevier Science B.V. All
rights reserved.