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pubmed-article:19555060pubmed:abstractTextWhen an all-benzenoid nanographene is linearly unzipped into oxygen-joined fragments, the oxidized benzenoid rings (aromatic sextets) selectively adopt the low-spin (DeltaS = 0) or high-spin conformation (DeltaS = 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 (n(i)) 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 (n(i) - 1). The rich geometrically correlated spins and the adjustable energy gaps indicate great potential of the graphene oxides in spintronic devices.lld:pubmed
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pubmed-article:19555060pubmed:authorpubmed-author:ZhaoYuliangYlld:pubmed
pubmed-article:19555060pubmed:authorpubmed-author:ChenZhongfang...lld:pubmed
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pubmed-article:19555060pubmed:authorpubmed-author:GaoXingfaXlld:pubmed
pubmed-article:19555060pubmed:authorpubmed-author:JiangDe-enDElld:pubmed
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pubmed-article:19555060pubmed:year2009lld:pubmed
pubmed-article:19555060pubmed:articleTitleOxidation unzipping of stable nanographenes into joint spin-rich fragments.lld:pubmed
pubmed-article:19555060pubmed:affiliationDepartment of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.lld:pubmed
pubmed-article:19555060pubmed:publicationTypeJournal Articlelld:pubmed
pubmed-article:19555060pubmed:publicationTypeResearch Support, U.S. Gov't, Non-P.H.S.lld:pubmed
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