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Modified participation ratio approach: application to edge-localized states in carbon nanoclusters

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dc.contributor.author Luzanov, A.V.
dc.date.accessioned 2017-06-14T14:47:36Z
dc.date.available 2017-06-14T14:47:36Z
dc.date.issued 2016
dc.identifier.citation Modified participation ratio approach: application to edge-localized states in carbon nanoclusters / A.V. Luzanov // Functional Materials. — 2016. — Т. 23, № 4. — С. 599-611. — Бібліогр.: 57 назв. — англ. uk_UA
dc.identifier.issn 1027-5495
dc.identifier.other DOI: doi.org/10.15407/fm23.04.599
dc.identifier.uri http://dspace.nbuv.gov.ua/handle/123456789/121512
dc.description.abstract For nanoclusters and solids, the localization analysis of one-electron states, or MOs (molecular orbitals), is frequently provided by using the so-called participation ratio (PR) index. To this conventional PR approach, we add for each MO the new index σIPR which we define as an average fluctuation of the inverse PR (IPR) value. Typically, the σIPR index displays a significant sensitivity to any spatial irregularity in the MO distribution over molecule. We apply the thus extended PR analysis to the graphene nanoflakes of different types, and small nanodiamond structures including NV color centers as well. The proposed scheme has the virtue of being quite simple, and in case of huge clusters it allows one to rapidly detect orbitals with unusual non-uniform distribution. In particular, the localization of edge states in graphene molecules is examined in this way. 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 Modified participation ratio approach: application to edge-localized states in carbon nanoclusters uk_UA
dc.type Article uk_UA
dc.status published earlier uk_UA


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