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Surface Science 437 (1999) 1828 www.elsevier.nl/locate/susc

Summary: Surface Science 437 (1999) 1828
The reconstruction of nickel and rhodium (001) surfaces upon
carbon, nitrogen or oxygen adsorptions
Dario Alfe` 1, Stefano de Gironcoli, Stefano Baroni *
SISSA -- Scuola Internazionale Superiore di Studi Avanzati, and INFM -- Instituto Nazionale di Fisica della Materia via Beirut 24,
I-34014 Trieste, Italy
Received 14 December 1998; accepted for publication 27 April 1999
Nickel and rhodium (001) surfaces display a similar (in terms of scanning tunneling microscopy images)
clock reconstruction when half a monolayer of CNi, NNi or ORh is adsorbed; no reconstruction is observed
instead for ONi. Adsorbate atoms sit at the center of the black squares of a chess-board, c(22), pattern and
two different reconstructions are actually compatible with the observed STM images -- showing a (22)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 XNi(001) and XRh(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 that determine the reconstruction. 1999 Published by Elsevier Science
B.V. All rights reserved.


Source: Alf, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London


Collections: Physics; Geosciences