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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| Опубліковано в: : | Functional Materials |
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| Дата: | 2015 |
| Автор: | |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2015
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| Теми: | |
| Онлайн доступ: | https://nasplib.isofts.kiev.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| _version_ | 1862605075417923584 |
|---|---|
| author | Luzanov, A.V. |
| author_facet | Luzanov, A.V. |
| 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. |
| collection | DSpace DC |
| container_title | 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.
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| first_indexed | 2025-11-28T09:24:50Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-119707 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-11-28T09:24:50Z |
| publishDate | 2015 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | Luzanov, A.V. 2017-06-08T07:23:21Z 2017-06-08T07:23:21Z 2015 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 https://nasplib.isofts.kiev.ua/handle/123456789/119707 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. en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems Article published earlier |
| spellingShingle | Simplified computations of spin excitations in high-spin carbon nanoclusters and related systems Luzanov, A.V. Modeling and simulation |
| title | 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_short | 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 |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/119707 |
| work_keys_str_mv | AT luzanovav simplifiedcomputationsofspinexcitationsinhighspincarbonnanoclustersandrelatedsystems |