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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-10-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S240584401936205X |