Cargando…
Toward Targeted Kinetic Trapping of Organic–Inorganic Interfaces: A Computational Case Study
[Image: see text] 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...
Autores principales: | Werkovits, Anna, Jeindl, Andreas, Hörmann, Lukas, Cartus, Johannes J., Hofmann, Oliver T. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8796281/ https://www.ncbi.nlm.nih.gov/pubmed/35098244 http://dx.doi.org/10.1021/acsphyschemau.1c00015 |
Ejemplares similares
-
Polymorphism mediated by electric fields: a first principles study on organic/inorganic interfaces
por: Cartus, Johannes J., et al.
Publicado: (2023) -
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice
por: Hofmann, Oliver T., et al.
Publicado: (2021) -
Can We Predict Interface Dipoles
Based on Molecular
Properties?
por: Cartus, Johannes J., et al.
Publicado: (2021) -
From a bistable adsorbate to a switchable interface: tetrachloropyrazine on Pt(111)
por: Hörmann, Lukas, et al.
Publicado: (2022) -
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic–inorganic interfaces
por: Westermayr, Julia, et al.
Publicado: (2022)