First-principles total energy and stress calculations were performed for the unreconstructed and (2 x 1) missing-row reconstructed Ir(110) and Rh(110) surfaces. These results were then used to develop a model which treated the (2 x 1) reconstruction as a faceting transition to a long-wavelength corrugated (111)-like surface. Qualitative extension of this model was made to a general n x 1 reconstruction, using ab initio results, elasticity theory and classical dynamics simulations for Al(110). In spite of the severe limitations of the model, the 3 x 1 structure was found to be the most stable for Ir. The stress density was used to analyse the stress increase during reconstruction, and it was found to be due to a changed balance of tensile and compressive contributions in the near-surface region. This agreed closely with previous explanations of the reconstruction mechanism. It was concluded that, as for the (100) surface, the reconstruction originated essentially from strong relativistic contraction effects in the electronic structure of end-of-series 5d-metals.

Faceting and Stress of Missing-Row Reconstructed Transition-Metal (110) Surfaces. A.Filippetti, V.Fiorentini: Physical Review B, 1999, 60[20], 14366-71