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Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems

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dc.contributor.author Luzanov, A.V.
dc.date.accessioned 2017-06-08T07:23:21Z
dc.date.available 2017-06-08T07:23:21Z
dc.date.issued 2015
dc.identifier.citation Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems / A.V. Luzanov // Functional Materials. — 2015. — Т. 22, № 4. — С. 514-523. — Бібліогр.: 61 назв. — англ. uk_UA
dc.identifier.issn 1027-5495
dc.identifier.other DOI: dx.doi.org/10.15407/fm22.04.514
dc.identifier.uri http://dspace.nbuv.gov.ua/handle/123456789/119707
dc.description.abstract Spin excitation spectra for possible molecule-based magnetic structures are evaluated semiempirically. A simplest spin-flip model with singly-excited configurations (SF-CIS) is used. While only a small amount of electron correlation is captured by the SF-CIS scheme, it turns out to be practically useful tool for computing quasi-magnon spectra in large polyradicals. We study examples of three different structural types (graphene nanoribbon with methylene edges, triangulene and Mataga-type model organic ferromagnet). We demonstrate that these systems show different behavior of the spin excitation spectra and different spin heat capacity temperature dependences. It is also shown that the same SF-CIS technique can be useful for describing high-spin states in nanodiamonds with defects. uk_UA
dc.language.iso en uk_UA
dc.publisher НТК «Інститут монокристалів» НАН України uk_UA
dc.relation.ispartof Functional Materials
dc.subject Modeling and simulation uk_UA
dc.title Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems uk_UA
dc.type Article uk_UA
dc.status published earlier uk_UA


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