B. Piveteau et al., RELATIVE STABILITY OF TERNARY ADSORPTION SITES ON (111)FCC AND (0001)HCP TRANSITION-METAL SURFACES, Surface science, 287, 1993, pp. 946-949
In order to shed some light on the problem of crystal growth we here p
resent a theoretical study of the relative stability of ternary adsorp
tion sites on a close-packed surface of a hcp or fcc transition metal.
We find that on Ir(111) the relative stability of the normal and faul
t sites varies with the nature of the adatom, which is in very good ag
reement with experiments: a single Ir adatom prefers the fault site, w
hile an adatom with a larger d-band filling is more stable at a normal
site. A similar calculation is carried out on Ru(0001) and prediction
s are made concerning the relative stability of these two adsorption s
ites.