Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 32: Poster: Solid-Liquid Interfaces
O 32.6: Poster
Dienstag, 19. März 2024, 18:00–20:00, Poster C
Comparison of PBE-, RPBE-, and RPBE-D3-approximation for diffusion energy barriers of Sad and CH3Sad on clean and halogen-covered Cu(100) surfaces — •Falk Wendorff and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, 24098 Kiel, Germany
In density functional calculations often different approximations to the exchange-correlation energy functional are appropriate depending on the particular type of physical system. While the approximation by Perdew, Burke and Ernzerhof, PBE-GGA [1], is widely applied in surface calculations, water is known to be overstructured when using PBE-GGA and other functionals are preferable [2]. Thus, as a prerequisite for future studies of diffusion at electrochemical interfaces (motivated by [3]), we have investigated how much the diffusion energy barriers of Sad and CH3Sad on clean and halogen-covered Cu(100) surfaces versus vacuum change, when using RPBE [4], without and with additional empirical correction for van der Waals interactions [5] instead of PBE. The calculations have been carried out with PWscf and PWneb from Quantum ESPRESSO [6].
[1] J.P. Perdew et al., Phys. Rev. Lett. 77, 3865 (1996).
[2] A. Groß, S. Sakong, Chem. Rev. 122, 10746 (2022).
[3] Y.-C. Yang et al., Langmuir 28, 14143 (2012).
[4] B. Hammer et al., Phys. Rev. B 59, 7413 (1999).
[5] S. Grimme et al., J. Chem. Phys. 132, 154104 (2010).
[6] P. Giannozzi et al., J. Phys. Condens. Matter 21, 395502 (2009), ibid. 29, 465901 (2017).
Keywords: DFT; diffusion; XC-functional; vdW-correction