Electronically excited states in model complexes of noble metal clusters with carbon nanodots
Theoretical calculations of excited states in the complexes of gold and silver three-atom nanoclusters with carbon quantum nanodots are performed using the M062X functional and the def2SVP {H}/def2TZVP/def2TZVPP{Ag, Au} hybrid basis set. A subsequent calculation of the excited states is performed in...
| Опубликовано в: : | Russian physics journal Vol. 64, № 11. P. 2076-2081 |
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| Другие авторы: | , , , , , |
| Формат: | Статья в журнале |
| Язык: | English |
| Предметы: | |
| Online-ссылка: | http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001002452 Перейти в каталог НБ ТГУ |
| Итог: | Theoretical calculations of excited states in the complexes of gold and silver three-atom nanoclusters with carbon quantum nanodots are performed using the M062X functional and the def2SVP {H}/def2TZVP/def2TZVPP{Ag, Au} hybrid basis set. A subsequent calculation of the excited states is performed in an approximation of the time-dependent density functional theory implemented in Gaussian09. The chromophore centers of the nanodots are modeled by heterocyclic molecules of isoquino-diazaanthracene and benzopyrano-diazanaphthalene. The clusters are attached to the nanodots using ethyl mercaptan and methoxyethane bridges of various lengths. The energy transfer channels are considered depending on the mutual arrangement of energy levels of clusters and heterocycles. |
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| Библиография: | Библиогр.: 22 назв. |
| ISSN: | 1064-8887 |