Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 66: Poster: Nanostructures at Surfaces
O 66.22: Poster
Mittwoch, 20. März 2024, 18:00–20:00, Poster C
MBD+C: how to include metallic character (Type C non-additivity) into atom-based dispersion energy schemes — •Alberto Ambrosetti1 and John Dobson2 — 1Università degli Studi di Padova (Italy) — 2Griffith University (Australia)
Dispersion (van der Waals, vdW) interactions in low-dimensional metals are known to exhibit anomalous ”Type -C non-additivity” [Int. J. Quantum Chem. 114, 1157 (2014)] resulting in behavior that is missed by popular atom-based schemes for dispersion energy calculations. For example, the vdW interaction energy between parallel metallic nanotubes at separation D falls off as approximately D−2, whereas current atom-based schemes predict D−5. Here we show how to include Type C effects efficiently within atom-based schemes such as ”Many Body Dispersion” (MBD) and "universal MBD” (uMBD). We apply our technique to calculate the van der Waals interaction between parallel metallic chains of gold atoms.
Keywords: van der Waals; dispersion; metallic; nanostructures; power law