Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems
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 us...
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| Дата: | 2015 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2015
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| Назва видання: | Functional Materials |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/119707 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-119707 |
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dspace |
| spelling |
irk-123456789-1197072017-06-09T03:03:03Z Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems Luzanov, A.V. Modeling and simulation 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. 2015 Article 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. 1027-5495 DOI: dx.doi.org/10.15407/fm22.04.514 http://dspace.nbuv.gov.ua/handle/123456789/119707 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. Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems Functional Materials |
| description |
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. |
| format |
Article |
| author |
Luzanov, A.V. |
| author_facet |
Luzanov, A.V. |
| author_sort |
Luzanov, A.V. |
| title |
Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems |
| title_short |
Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems |
| title_full |
Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems |
| title_fullStr |
Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems |
| title_full_unstemmed |
Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems |
| title_sort |
simplified computations of spin excitations in high-spin carbon nanoclusters and related systems |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2015 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/119707 |
| citation_txt |
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. |
| series |
Functional Materials |
| work_keys_str_mv |
AT luzanovav simplifiedcomputationsofspinexcitationsinhighspincarbonnanoclustersandrelatedsystems |
| first_indexed |
2023-10-18T20:35:16Z |
| last_indexed |
2023-10-18T20:35:16Z |
| _version_ |
1796150588917940224 |