| Title: |
Fe‐porphyrin on Co(001) and Cu(001): A Comparative Dispersion‐augmented Density Functional Theory Study |
| Authors: |
Azuri, Ido; Ali, Md. Ehesan; Tarafder, Kartick; Oppeneer, Peter M.; Kronik, Leeor |
| Contributors: |
Department of Science and Technology, Government of Kerala |
| Source: |
Israel Journal of Chemistry ; volume 60, issue 8-9, page 870-875 ; ISSN 0021-2148 1869-5868 |
| Publisher Information: |
Wiley |
| Publication Year: |
2020 |
| Collection: |
Wiley Online Library (Open Access Articles via Crossref) |
| Description: |
We present a comparative density functional theory (DFT) investigation of the interaction of the iron porphyrin (FeP) molecule with the metallic Co(001) and Cu(001) surfaces, with the aim of elucidating the effect of different choices for the treatment of dispersion. We compare a GGA+U approach, several flavors of dispersion‐augmented terms, and two variants of the vdW‐DF approach, which treats long‐range correlation explicitly. For the Co surface, we find that all approaches predict chemisorption and a high‐spin state, although vdW‐DF functionals generally predict weaker bonds and weaker chemisorption. For the Cu surface, we find that the functionals augmented by pair‐wise dispersion once again predict chemisorption and a preferred HS state, but the vdW‐DF functionals predict physisorption and a LS state. These results demonstrate the importance of careful assessment of the level of theory at which dispersion is treated, as this may have significant quantitative and even qualitative effects on the predictions made. The results also call for additional experimental data for these systems. |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| DOI: |
10.1002/ijch.201900123 |
| Availability: |
https://doi.org/10.1002/ijch.201900123; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fijch.201900123; https://onlinelibrary.wiley.com/doi/pdf/10.1002/ijch.201900123; https://onlinelibrary.wiley.com/doi/full-xml/10.1002/ijch.201900123 |
| Rights: |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
| Accession Number: |
edsbas.472025BC |
| Database: |
BASE |