SUn, X., Li, Zeyuan, Jibran, Muhammed et al. (3 more authors) (2017) Reversible Switching of the Spin State in a Manganese Phthalocyanine Molecule by Atomic Nitrogen. Physical Chemistry Chemical Physics. ISSN 1463-9084
Abstract
Reversible control of the spin state of an organic molecule is significant for the development of molecular spintronic devices. Here, density functional theory calculations have been performed to study the adsorption of atomic nitrogen on a single manganese phthalocyanine (MnPc) molecule, three-layered MnPc, and MnPc on an Fe(100) surface. For all three cases, the N atom strongly adsorbs on the top of the Mn atom and induces a significant variation of the geometric, electronic and magnetic properties. After N adsorption, an energy gap appears and the electronic states become unpolarized. Different functionals including three hybrid functions are used in these calculations, and all yield the switchable spin state.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 29 Nov 2017 12:10 |
Last Modified: | 21 Jan 2025 17:29 |
Published Version: | https://doi.org/10.1039/C7CP06641D |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1039/C7CP06641D |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:124682 |