About theoretical peculiarities of lowest excitations in modified nanodiamond color centers
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...
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| Published in: | Functional Materials |
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| Date: | 2017 |
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| Format: | Article |
| Language: | English |
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НТК «Інститут монокристалів» НАН України
2017
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/136658 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862703848350547968 |
|---|---|
| author | Luzanov, A.V. |
| author_facet | Luzanov, A.V. |
| citation_txt | 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. |
| collection | DSpace DC |
| container_title | Functional Materials |
| 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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| first_indexed | 2025-12-07T16:49:23Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-136658 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-12-07T16:49:23Z |
| publishDate | 2017 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | Luzanov, A.V. 2018-06-16T14:57:14Z 2018-06-16T14:57:14Z 2017 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 https://nasplib.isofts.kiev.ua/handle/123456789/136658 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. en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation About theoretical peculiarities of lowest excitations in modified nanodiamond color centers Article published earlier |
| spellingShingle | About theoretical peculiarities of lowest excitations in modified nanodiamond color centers Luzanov, A.V. Modeling and simulation |
| title | About theoretical peculiarities of lowest excitations in modified nanodiamond color centers |
| title_full | About theoretical peculiarities of lowest excitations in modified nanodiamond color centers |
| title_fullStr | About theoretical peculiarities of lowest excitations in modified nanodiamond color centers |
| title_full_unstemmed | About theoretical peculiarities of lowest excitations in modified nanodiamond color centers |
| title_short | About theoretical peculiarities of lowest excitations in modified nanodiamond color centers |
| title_sort | about theoretical peculiarities of lowest excitations in modified nanodiamond color centers |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/136658 |
| work_keys_str_mv | AT luzanovav abouttheoreticalpeculiaritiesoflowestexcitationsinmodifiednanodiamondcolorcenters |