Circumacenes versus periacenes: HOMO-LUMO gap and transition from nonmagnetic to magnetic ground state with size

De en Jiang; Sheng Dai

doi:10.1016/j.cplett.2008.10.022

Circumacenes versus periacenes: HOMO-LUMO gap and transition from nonmagnetic to magnetic ground state with size

De en Jiang, Sheng Dai

Chemical Sciences Division

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

98 Scopus citations

Abstract

Circumacenes and periacenes as zigzag-edged nanographenes differ only in that circumacenes have one extra benzene ring on each of the two armchair sides. Using first principles density functional theory, we show that this slight difference in the boundary shape dramatically affects the critical size at which the open-shell antiferromagnetic state supersedes the closed-shell nonmagnetic state as the ground state. We correlate this critical size to the decreasing HOMO-LUMO gap with the molecular size and discuss implications of the critical size for experimental syntheses of circumacenes and periacenes.

Original language	English
Pages (from-to)	72-75
Number of pages	4
Journal	Chemical Physics Letters
Volume	466
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.10.022
State	Published - Nov 24 2008

Funding

This work was supported by the Office of Basic Energy Sciences, US Department of Energy under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.

Funders	Funder number
U.S. Department of Energy	DE-AC05-00OR22725
Office of Science	DE-AC02-05CH11231
Basic Energy Sciences

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10.1016/j.cplett.2008.10.022

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Circumacenes versus periacenes: HOMO-LUMO gap and transition from nonmagnetic to magnetic ground state with size

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