ArticleNanoscale advances2023
Polymorphism mediated by electric fields: a first principles study on organic/inorganic interfaces.
Article in Nanoscale advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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Who cites it
3 citing papers in PubMed, 3 citations in OpenAlex.
- Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.Journal of chemical theory and computation · 2026Article
- Emergent Rate Laws for Collective Lying-Standing Transitions.ACS physical chemistry Au · 2026Article
- Structure Prediction of Organic/Inorganic Interfaces with Genarris.Journal of chemical theory and computation · 2026Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Organic/inorganic interfaces are known to exhibit rich polymorphism, where different polymorphs often possess significantly different properties. Which polymorph forms during an experiment depends strongly on environmental parameters such as deposition temperature and partial pressure of the molecule to be adsorbed. To prepare desired polymorphs these parameters are varied. However, many polymorphs are difficult to access within the experimentally available temperature-pressure ranges. In this contribution, we investigate how electric fields can be used as an additional lever to make certain structures more readily accessible. On the example of tetracyanoethylene (TCNE) on Cu(111), we analyze how electric fields change the energy landscape of interface systems. TCNE on Cu(111) can form either lying or standing polymorphs, which exhibit significantly different work functions. We combine first-principles calculations with a machine-learning based structure search algorithm and
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Registered trials
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