2010
DOI: 10.1016/j.chemphys.2009.12.022
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High multiplicity states in disordered carbon systems: Ab initio and semiempirical study

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Cited by 19 publications
(5 citation statements)
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“…Analogously to previously described carbon cluster, obtained by dehydrogenization of styrene-divinylbenzene copolymer, 18,19 PhF-derived carbon clusters have close low-lying high-multiplicity states as a quasi-degenerate ground state (Figure 3a, Supplement A in the Supporting Information). Therefore, according to straightforward atomistic simulation, the PhF resin carbonization results in disordered structure with preorganized curved graphene sheets having nonsinglet electronic ground states.…”
Section: Resultssupporting
confidence: 53%
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“…Analogously to previously described carbon cluster, obtained by dehydrogenization of styrene-divinylbenzene copolymer, 18,19 PhF-derived carbon clusters have close low-lying high-multiplicity states as a quasi-degenerate ground state (Figure 3a, Supplement A in the Supporting Information). Therefore, according to straightforward atomistic simulation, the PhF resin carbonization results in disordered structure with preorganized curved graphene sheets having nonsinglet electronic ground states.…”
Section: Resultssupporting
confidence: 53%
“…Analogously to previously described carbon cluster, obtained by dehydrogenization of styrene-divinylbenzene copolymer, , PhF-derived carbon clusters have close low-lying high-multiplicity states as a quasi-degenerate ground state (Figure a, Supplement A in the Supporting Information).…”
Section: Resultssupporting
confidence: 52%
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“…A recent quantum chemical investigation has demonstrated that both graphite-like and amorphous model clusters of carbon possess a set of pseudodegenerate spin states, conferring them half-metallic properties. The number of these pseudodegenerate spin states depends on the quantity of unsaturated carbene-like sites conjugated via graphitic or cumulenic bridges. Such features should have a tremendous effect on the physicochemical properties of carbon nanoparticles. Previous calculations based on density functional theory (DFT) suggest that the electronic structures of carbon clusters possess significant multiconfigurational character, as reflected in the large extent of spin contamination .…”
Section: Introductionmentioning
confidence: 99%