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...

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Detalles Bibliográficos
Autores principales: Ding, Zhao-Bin, Tommasini, Matteo, Maestri, Matteo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6394885/
https://www.ncbi.nlm.nih.gov/pubmed/30931152
http://dx.doi.org/10.1039/c8re00229k

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