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Chemistry Computational Surface Chemistry Group

Publications

No. of Publications: 52

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First-principles calculations of hybrid inorganic-organic interfaces: From state-of-the-art to best practice

First-principles calculations of hybrid inorganic-organic interfaces: From state-of-the-art to best practice

Oliver T. Hofmann, Egbert Zojer, Lukas Hörmann, Andreas Jeindl, and R. J. Maurer, Phys. Chem. Chem. Phys. DOI: 10.1039/D0CP06605B (2021)

"In this review, we discuss how to choose appropriate atomistic representations for the simulation of hybrid inorganic-organic interfaces. We provide tips and tricks on how to efficiently converge the self-consistent field cycle and to obtain accurate geometries. We particularly focus on potentially unexpected pitfalls and the errors they incur. As a summary, we provide a list of best practice rules for interface simulations that should especially serve as a useful starting point for less experienced users and newcomers to the field."
Tue 06 Apr 2021, 12:38 | Tags: Materials structure search, hybridization, metal-organic interfaces, Density Functional Theory, metal surface, dispersion interactions, many body dispersion, intermolecular interactions, surface dipole effects, charge transfer

The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra

The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra

B. Klein, S. J. Hall, R. J. Maurer, J. Phys. Condens. Matter 33, 154005 (2020)

"We present the numerical and technical details of our variants of the DeltaSCF and transition potential method (coined DeltaIP-TP) to simulate XPS and NEXAFS transitions. Using exemplary molecules in gas-phase, in bulk crystals, and at metal-organic interfaces, we systematically assess how practical simulation choices affect the stability and accuracy of simulations. We particularly focus on the choice of aperiodic or periodic description of systems and how spurious charge effects in periodic calculations affect the simulation outcomes. For the benefit of practitioners in the field, we discuss sensible default choices, limitations of the methods, and future prospects."
Wed 21 Oct 2020, 10:13 | Tags: Excited States, NEXAFS, metal-organic interfaces, Density Functional Theory, metal surface, DeltaSCF, Castep, X ray photoelectron spectroscopy, FHIaims, Azupyrene

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