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A topological model for predicting adsorption energies of polycyclic aromatic hydrocarbons on late-transition metal surfaces
We introduce and validate by first-principles calculations an analogy between metal coordination chemistry and the adsorption of polycyclic aromatic hydrocarbons (PAHs) at metal surfaces for the derivation of a model for predicting the PAH adsorption energies. We correlate the binding of PAH on the...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6394885/ https://www.ncbi.nlm.nih.gov/pubmed/30931152 http://dx.doi.org/10.1039/c8re00229k |