Modified participation ratio approach: application to edge-localized states in carbon nanoclusters
For nanoclusters and solids, the localization analysis of one-electron states, or MOs (molecular orbitals), is frequently provided by using the so-called participation ratio (PR) index. To this conventional PR approach, we add for each MO the new index σIPR which we define as an average fluctuation...
Збережено в:
| Дата: | 2016 |
|---|---|
| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2016
|
| Назва видання: | Functional Materials |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/121512 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Modified participation ratio approach: application to edge-localized states in carbon nanoclusters / A.V. Luzanov // Functional Materials. — 2016. — Т. 23, № 4. — С. 599-611. — Бібліогр.: 57 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-121512 |
|---|---|
| record_format |
dspace |
| spelling |
irk-123456789-1215122017-06-15T03:04:10Z Modified participation ratio approach: application to edge-localized states in carbon nanoclusters Luzanov, A.V. Modeling and simulation For nanoclusters and solids, the localization analysis of one-electron states, or MOs (molecular orbitals), is frequently provided by using the so-called participation ratio (PR) index. To this conventional PR approach, we add for each MO the new index σIPR which we define as an average fluctuation of the inverse PR (IPR) value. Typically, the σIPR index displays a significant sensitivity to any spatial irregularity in the MO distribution over molecule. We apply the thus extended PR analysis to the graphene nanoflakes of different types, and small nanodiamond structures including NV color centers as well. The proposed scheme has the virtue of being quite simple, and in case of huge clusters it allows one to rapidly detect orbitals with unusual non-uniform distribution. In particular, the localization of edge states in graphene molecules is examined in this way. 2016 Article Modified participation ratio approach: application to edge-localized states in carbon nanoclusters / A.V. Luzanov // Functional Materials. — 2016. — Т. 23, № 4. — С. 599-611. — Бібліогр.: 57 назв. — англ. 1027-5495 DOI: doi.org/10.15407/fm23.04.599 http://dspace.nbuv.gov.ua/handle/123456789/121512 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. Modified participation ratio approach: application to edge-localized states in carbon nanoclusters Functional Materials |
| description |
For nanoclusters and solids, the localization analysis of one-electron states, or MOs (molecular orbitals), is frequently provided by using the so-called participation ratio (PR) index. To this conventional PR approach, we add for each MO the new index σIPR which we define as an average fluctuation of the inverse PR (IPR) value. Typically, the σIPR index displays a significant sensitivity to any spatial irregularity in the MO distribution over molecule. We apply the thus extended PR analysis to the graphene nanoflakes of different types, and small nanodiamond structures including NV color centers as well. The proposed scheme has the virtue of being quite simple, and in case of huge clusters it allows one to rapidly detect orbitals with unusual non-uniform distribution. In particular, the localization of edge states in graphene molecules is examined in this way. |
| format |
Article |
| author |
Luzanov, A.V. |
| author_facet |
Luzanov, A.V. |
| author_sort |
Luzanov, A.V. |
| title |
Modified participation ratio approach: application to edge-localized states in carbon nanoclusters |
| title_short |
Modified participation ratio approach: application to edge-localized states in carbon nanoclusters |
| title_full |
Modified participation ratio approach: application to edge-localized states in carbon nanoclusters |
| title_fullStr |
Modified participation ratio approach: application to edge-localized states in carbon nanoclusters |
| title_full_unstemmed |
Modified participation ratio approach: application to edge-localized states in carbon nanoclusters |
| title_sort |
modified participation ratio approach: application to edge-localized states in carbon nanoclusters |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2016 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/121512 |
| citation_txt |
Modified participation ratio approach: application to edge-localized states in carbon nanoclusters / A.V. Luzanov // Functional Materials. — 2016. — Т. 23, № 4. — С. 599-611. — Бібліогр.: 57 назв. — англ. |
| series |
Functional Materials |
| work_keys_str_mv |
AT luzanovav modifiedparticipationratioapproachapplicationtoedgelocalizedstatesincarbonnanoclusters |
| first_indexed |
2023-10-18T20:39:44Z |
| last_indexed |
2023-10-18T20:39:44Z |
| _version_ |
1796150782162108416 |