ArticleACS physical chemistry Au2022
Toward Targeted Kinetic Trapping of Organic-Inorganic Interfaces: A Computational Case Study.
Article in ACS physical chemistry Au, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- 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
- Metastable Monolayer Formation through a Connector Structure.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Kinetic Trapping of Charge-Transfer Molecules at Metal Interfaces.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Interplay of Adsorption Geometry and Work Function Evolution at the TCNE/Cu(111) Interface.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Polymorphism mediated by electric fields: a first principles study on organic/inorganic interfaces.Nanoscale advances · 2023Article
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Authors and funding
5 authors.
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Abstract
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases with significantly different work functions. However, the thermodynamically preferred phase is not always the one that is best suited for a given application. Rather, it may be desirable to selectively grow a kinetically trapped structure. In this work, we employ density functional theory and transition state theory to discuss under which conditions such a kinetic trapping might be possible for the model system of TCNE on Cu. Specifically, we want to trap the molecules in the first layer in a flat-lying orientation. This requires temperatures that are sufficiently low to suppress the reorientation of the molecules, which is thermodynamically more favorable for high dosages, but still high enough to enable ordered growth through diffusion of molecules. On the basis of the temperature-dependent diffusion and reorientation rates, we propose a temperature range at which the reorientation can be successfully suppressed.
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Registered trials
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