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Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study

The structural, electronic and optical properties of transition metal doped porphyrin (TM@P; TM = Mn, Co, Fe, Cu, Ni, Zn) as well as the effect of CO adsorption on TM@P properties have been investigated using the density functional theory (DFT). The presented results include adsorption energies, bon...

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Detalles Bibliográficos
Autores principales:	Ammar, H.Y., Badran, H.M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6812226/ https://www.ncbi.nlm.nih.gov/pubmed/31667395 http://dx.doi.org/10.1016/j.heliyon.2019.e02545

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