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Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search
https://orcid.org/0000-0002-2436-0073
https://orcid.org/0000-0003-1898-723X
AbstractDensity functional theory calculations are combined with machine learning to investigate the coverage‐dependent charge transfer at the tetracyanoethylene/Cu(111) hybrid organic/inorganic interface. The study finds two different monolayer phases, which exhibit a qualitatively different charge‐transfer behavior. Our results refute previous theories of long‐range charge transfer to molecules not in direct contact with the surface. Instead, they demonstrate that experimental evidence supports our hypothesis of a coverage‐dependent structural reorientation of the first monolayer. Such phase transitions at interfaces may be more common than currently envisioned, beckoning a thorough reevaluation of organic/inorganic interfaces.
Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search
https://orcid.org/0000-0002-2436-0073
https://orcid.org/0000-0003-1898-723X
AbstractDensity functional theory calculations are combined with machine learning to investigate the coverage‐dependent charge transfer at the tetracyanoethylene/Cu(111) hybrid organic/inorganic interface. The study finds two different monolayer phases, which exhibit a qualitatively different charge‐transfer behavior. Our results refute previous theories of long‐range charge transfer to molecules not in direct contact with the surface. Instead, they demonstrate that experimental evidence supports our hypothesis of a coverage‐dependent structural reorientation of the first monolayer. Such phase transitions at interfaces may be more common than currently envisioned, beckoning a thorough reevaluation of organic/inorganic interfaces.
Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search
https://orcid.org/0000-0002-2436-0073
https://orcid.org/0000-0003-1898-723X
AbstractDensity functional theory calculations are combined with machine learning to investigate the coverage‐dependent charge transfer at the tetracyanoethylene/Cu(111) hybrid organic/inorganic interface. The study finds two different monolayer phases, which exhibit a qualitatively different charge‐transfer behavior. Our results refute previous theories of long‐range charge transfer to molecules not in direct contact with the surface. Instead, they demonstrate that experimental evidence supports our hypothesis of a coverage‐dependent structural reorientation of the first monolayer. Such phase transitions at interfaces may be more common than currently envisioned, beckoning a thorough reevaluation of organic/inorganic interfaces.
Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search
Advanced Science
Egger, Alexander T. (Autor:in) / Hörmann, Lukas (Autor:in) / Jeindl, Andreas (Autor:in) / Scherbela, Michael (Autor:in) / Obersteiner, Veronika (Autor:in) / Todorović, Milica (Autor:in) / Rinke, Patrick (Autor:in) / Hofmann, Oliver T. (Autor:in)
Advanced Science ; 7
01.08.2020
Aufsatz (Zeitschrift)
Elektronische Ressource
Englisch
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