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

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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Bibliographic Details
Main Authors:	H.Y. Ammar, H.M. Badran
Format:	Article
Language:	English
Published:	Elsevier 2019-10-01
Series:	Heliyon
Subjects:	Molecular physics Theoretical chemistry Adsorption CO Porphyrin DFT
Online Access:	http://www.sciencedirect.com/science/article/pii/S240584401936205X

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