Karadakov, Peter B. orcid.org/0000-0002-2673-6804 (2016) Do large polycyclic aromatic hydrocarbons and graphene bend?:How popular theoretical methods complicate finding the answer to this question. Chemical Physics Letters. pp. 190-196. ISSN 0009-2614
Abstract
Theoretical studies of the vibrational frequencies of C6n 2H6n (n =2-12) coronenes, show that, despite full conjugation, delocalization and aromaticity, the stability of the planar geometry rapidly decreases with size. A switch to a nonplanar geometry can be expected at around n =9-12; any larger gas-phase coronene, including graphene, should be nonplanar. When applied to coronenes, popular quantum chemical methods, including Hartree-Fock and density functional theory, are shown to produce anomalous imaginary frequencies suggesting unrealistic geometry distortions; this reveals a serious methodological problem in calculations on extended systems which needs to be resolved through further basis set development.
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Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 Elsevier. 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) > Chemistry (York) The University of York |
Depositing User: | Pure (York) |
Date Deposited: | 25 Feb 2016 10:06 |
Last Modified: | 26 Jan 2025 00:09 |
Published Version: | https://doi.org/10.1016/j.cplett.2015.12.068 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1016/j.cplett.2015.12.068 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:95552 |
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