Oxidation unzipping of stable nanographenes into joint spin-rich fragments

Xingfa Gao, Lu Wang, Yuhki Ohtsuka, De En Jiang, Yuliang Zhao, Shigeru Nagase, Zhongfang Chen

Research output: Contribution to journalArticle

44 Scopus citations

Abstract

When an all-benzenoid nanographene is linearly unzipped into oxygen-joined fragments, the oxidized benzenoid rings (aromatic sextets) selectively adopt the low-spin (ΔS = 0) or high-spin conformation (ΔS = 1) to yield the thermally most stable isomer. The selection of the conformation depends simply on the position of the aromatic sextets: the inner ones prefer the high-spin conformation, whereas the peripheral ones prefer the low-spin conformation. Therefore, the resulting most stable isomer has a total spin whose value equals the number of inner aromatic sextets (ni) along the oxidizing line. The nanographene fragments contained in this isomer have a ferromagnetic spin coupling. Due to the tautomerization between the high-spin and low-spin conformations, there also exist other possible isomers with higher energies and with spins at ground state ranging from 0 to (ni - 1). The rich geometrically correlated spins and the adjustable energy gaps indicate great potential of the graphene oxides in spintronic devices.

Original languageEnglish (US)
Pages (from-to)9663-9669
Number of pages7
JournalJournal of the American Chemical Society
Volume131
Issue number28
DOIs
StatePublished - Jul 22 2009

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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