Do large polycyclic aromatic hydrocarbons and graphene bend?: How popular theoretical methods complicate finding the answer to this question

Peter B. Karadakov

doi:10.1016/j.cplett.2015.12.068

Do large polycyclic aromatic hydrocarbons and graphene bend? How popular theoretical methods complicate finding the answer to this question

Peter B. Karadakov^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

Theoretical studies of the vibrational frequencies of C_6n ²H_6n (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.

Original language	English
Pages (from-to)	190-196
Number of pages	7
Journal	Chemical Physics Letters
Volume	646
Early online date	7 Jan 2016
DOIs	https://doi.org/10.1016/j.cplett.2015.12.068
Publication status	Published - 16 Feb 2016

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© 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

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Do Large PAHs and Graphene Bend final
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Do large polycyclic aromatic hydrocarbons and graphene bend? How popular theoretical methods complicate finding the answer to this question

Abstract

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