Energetics of stepped and kinked surfaces of Rh, Pd and Cu from electronic structure calculations F. Raouafi a , C. Barreteau a, * , M.C. Desjonqu eres a , D. Spanjaard b a DSM/DRECAM/SPCSI, CEA Saclay, B^ atiment 462, F-91 191 Gif sur Yvette, France b Laboratoire de Physique des Solides, Universit e Paris Sud, F-91 405 Orsay, France Received 1 November 2001; accepted for publication 7 January 2002 Abstract We apply the spd tight-binding models, that have been recently developed, to the calculations of the surface energies of several vicinal surfaces of Rh, Pd and Cu with (111), (100) and (110) terraces of increasing widths. From these results we extract the isolated step energies and the step–step electronic interactions. These interactions are most often decaying oscillatory functions of the interstep distance which are strongly dependent of the step geometry. Kink en- ergies are also computed. Our results are in complete agreement with the existing experimental data, in particular on the equilibrium shapes of adislands, which are only available in the literature for Cu. Finally the electronic structure of the vicinal surfaces is also discussed. Ó 2002 Published by Elsevier Science B.V. Keywords: Semi-empirical models and model calculations; Surface energy; Epitaxy; Rhodium; Palladium; Copper; Vicinal single crystal surfaces; Surface defects 1. Introduction The role of steps and kinks is fundamental for understanding the morphology of crystal surfaces and, in particular, its evolution with time and temperature as well as the equilibrium surface structure. Thanks to scanning tunneling micro- scopy (STM) a breakthrough in the real space observation of this morphology was achieved in recent years. Information on the energetics of surface defects can henceforth be derived from a statistical study of STM images and their evolu- tion with temperature. For instance, the study of the equilibrium shape of large adislands grown by homoepitaxy on monocrystalline surfaces has been used to determine the anisotropy of step energies, and, more recently, the absolute values of step and kink energies [1]. Other interesting quantities have been derived from experimental investigations on vicinal surfaces. The interaction between steps, which are crucial for the roughening transition at surfaces and the stabilization of vicinals, can be drawn from the study of terrace width distribu- tions [2]. Kink energies can also be obtained from the observation of the spatial equilibrium fluctu- ations of step edges [3,4]. However, these STM Surface Science 505 (2002) 183–199 www.elsevier.com/locate/susc * Corresponding author. Tel.: +33-1-69-08-29-51; fax: +33-1- 69-08-84-46. E-mail address: barreto@drecam.saclay.cea.fr (C. Barre- teau). 0039-6028/02/$ - see front matter Ó 2002 Published by Elsevier Science B.V. PII:S0039-6028(02)01156-1