ArticleACS omega2025
Density Functional Theory Investigation of Simple N-Heterocyclic Carbenes Adsorbed on the Pd/Cu(111) Single-Atom Alloy Surface.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- N-Heterocyclic carbenes on copper: a dynamic and sensitive interplay between surface functionalization and etching.Chemical science · 2026Article
- Tools for Understanding Molecular Orbital Interactions of Molecules on SurfacesDensity Functional Theory Calculations of HIndustrial & engineering chemistry research · 2026Article
Corrections and comments
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Authors and funding
1 author.
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Abstract
Nonlocal density functional theory calculations were utilized to investigate the interactions of four different cyclic N-heterocyclic carbenes with a Pd/Cu(111) single-atom alloy surface. We find that the molecules are chemisorbed to the surface due to relatively large binding energies and significant charge transfer between the surface and the adsorbates. We highlight that modulating the NHC backbone changes the unoccupied states on the adsorbates that participate in back-donation from the surface to the adsorbate. This contrasts with the forward donation (adsorbate HOMO to the surface) that is left relatively unchanged through modifying the backbone.
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Registered trials
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