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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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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. 23, 8132-8180 (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

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