Structure of chalcogen overlayers on Au(111): Density functional theory and lattice-gas modeling

The Journal of Chemical Physics
Da-Jiang LiuP A Thiel

Abstract

Ordering of different chalcogens, S, Se, and Te, on Au(111) exhibit broad similarities but also some distinct features, which must reflect subtle differences in relative values of the long-range pair and many-body lateral interactions between adatoms. We develop lattice-gas (LG) models within a cluster expansion framework, which includes about 50 interaction parameters. These LG models are developed based on density functional theory (DFT) analysis of the energetics of key adlayer configurations in combination with the Monte Carlo (MC) simulation of the LG models to identify statistically relevant adlayer motifs, i.e., model development is based entirely on theoretical considerations. The MC simulation guides additional DFT analysis and iterative model refinement. Given their complexity, development of optimal models is also aided by strategies from supervised machine learning. The model for S successfully captures ordering motifs over a broader range of coverage than achieved by previous models, and models for Se and Te capture the features of ordering, which are distinct from those for S. More specifically, the modeling for all three chalcogens successfully explains the linear adatom rows (also subtle differences between them...Continue Reading

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Citations

Dec 29, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Peter M SpurgeonPatricia A Thiel
May 5, 2021·The Journal of Chemical Physics·Michele CeriottiO Anatole von Lilienfeld

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