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Faceting and stress transfer in the missing-row reconstruction of Ir (110)

Alessio Filippetti·Vincenzo Fiorentini
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Abstract

We present ab initio total energy and stress calculations for the unreconstructed and (2x1)-missing-row reconstructed Ir (110) and Rh (110) surfaces. We use a model based on ab initio results to show that the (Nx1) reconstruction is a faceting transition to a long-wavelength--corrugated (111)-like surface, and find the 3x1 structure to be the most stable for Ir in accordance with experiment. We then use the stress density to analyze the stress increase upon reconstruction, and find it to be due to a changed balance of tensile and compressive contributions in the near-surface region.

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Alessio Filippetti, Vincenzo Fiorentini. 1998-07-14. Faceting and stress transfer in the missing-row reconstruction of Ir (110). https://arxiv.org/abs/cond-mat/9807199

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