First principles studies of the potential-induced lifting of the Au(100) 
surface reconstruction

Venkatachalam, Sudha; Kaghazchi, Payam; Kibler, Ludwig A.; Kolb, Dieter M.; Jacob, Timo

doi:10.1016/j.cplett.2008.02.058

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First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

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Kaghazchi, Payam
Theory, Fritz Haber Institute, Max Planck Society;

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Jacob, Timo
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Venkatachalam, S., Kaghazchi, P., Kibler, L. A., Kolb, D. M., & Jacob, T. (2008). First principles studies of the potential-induced lifting of the Au(100) surface reconstruction. Chemical Physics Letters, 455(1-3), 47-51. doi:10.1016/j.cplett.2008.02.058.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-FD2E-5

Abstract

The potential-induced surface reconstruction of Au(100) has been studied by a combination of density functional theory and thermodynamic considerations. Surface free energies of reconstructed-(5 x 1) and unreconstructed-(1 x 1) surfaces were calculated as function of an external electric field using the extended ab initio atomistic thermodynamics approach. After relating electric field and electrode potential by using capacitance measurements, we calculate lifting of the reconstruction to occur at 0.58 V in 0.01 M HClO₄ and 0.27 V in 0.01 M H₂SO₄, being in agreement with the experimental values of 0.60 and 0.27 V (vs. SCE). Finally, the consequences of using experimental capacitance measurements for calculating surface free energies are discussed.