About theoretical peculiarities of lowest excitations in modified nanodiamond color centers
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
About theoretical peculiarities of lowest excitations in modified nanodiamond color centers
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| Creator |
Luzanov, A.V.
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| Subject |
Modeling and simulation
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| Description |
The moderate-size carbon nanoclusters with paramagnetic color centers are studied by using a rather good-working simplified scheme of CNDOL type. Various electronic structure aspects of the clusters are studied. These are the localization of molecular orbitas, the electronic excitation localization and charge-transfer structure of the lowest triplet-triplet transitions, spin density distributions and spin correlations in the ground and excited states. The comparison is made between the respective characteristics of the diamondoid with nitrogen-vacancy (NV⁻) and oxygen-vacancy color centers. It is shown that in the asymmetrical NV⁻ center, significant variations of excitation localization and charge/spin transfer take place whereas the energetic properties vary slightly.
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| Date |
2018-06-16T14:57:14Z
2018-06-16T14:57:14Z 2017 |
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| Type |
Article
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| Identifier |
About theoretical peculiarities of lowest excitations in modified nanodiamond color centers / A.V. Luzanov // Functional Materials. — 2017. — Т. 24, № 1. — С. 127-137. — Бібліогр.: 42 назв. — англ.
1027-5495 DOI: https://doi.org/10.15407/fm24.01.127 http://dspace.nbuv.gov.ua/handle/123456789/136658 |
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| Language |
en
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| Relation |
Functional Materials
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| Publisher |
НТК «Інститут монокристалів» НАН України
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