The structure and energetics of the hexagonal reconstruction of Ir(100) hav
e been determined with first principles density functional theory calculati
ons based on the local-density approximation with the generalised-gradient
correction. The results reproduced the experimentally determined surface bu
ckling and show the presence of some lateral displacement of the reconstruc
ted (1 x 5) phase with respect to the ideal hexagonal close packed structur
e. The (1 x 5) phase is found to be 0.06 eV/(1 x 1 area) more stable than t
he (1 x 1)phase. The reconstruction is analysed by examining surface bondin
g. (C) 1998 Elsevier Science B.V. All rights reserved.