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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| Дата: | 2017 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2017
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| Назва видання: | Functional Materials |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/136658 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
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irk-123456789-1366582018-06-17T03:10:51Z About theoretical peculiarities of lowest excitations in modified nanodiamond color centers Luzanov, A.V. Modeling and simulation 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. 2017 Article 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 en Functional Materials НТК «Інститут монокристалів» НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
Modeling and simulation Modeling and simulation |
| spellingShingle |
Modeling and simulation Modeling and simulation Luzanov, A.V. About theoretical peculiarities of lowest excitations in modified nanodiamond color centers 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. |
| format |
Article |
| author |
Luzanov, A.V. |
| author_facet |
Luzanov, A.V. |
| author_sort |
Luzanov, A.V. |
| title |
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_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_sort |
about theoretical peculiarities of lowest excitations in modified nanodiamond color centers |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2017 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/136658 |
| 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. |
| series |
Functional Materials |
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AT luzanovav abouttheoreticalpeculiaritiesoflowestexcitationsinmodifiednanodiamondcolorcenters |
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2023-10-18T21:13:57Z |
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2023-10-18T21:13:57Z |
| _version_ |
1796152268110692352 |