Theoretical Study of Isomers of Doped Clusters L2Al42 with Transition Metal Dopants L Inside and on the Surface of the Aluminum Cage
- Авторы: Charkin O.P.1, Klimenko N.M.2
-
Учреждения:
- Institute of Problems of Chemical Physics
- Lomonosov Moscow State Technological University
- Выпуск: Том 64, № 3 (2019)
- Страницы: 357-363
- Раздел: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/169283
- DOI: https://doi.org/10.1134/S0036023619030069
- ID: 169283
Цитировать
Аннотация
The structures and stabilities of internal and external isomers of nanosized L2Al42 clusters doped with transition metals L located inside and at the surface of the aluminum cage have been calculated by the density functional theory method. It has been demonstrated that, for all clusters with L = Sc-Cu, isomers with dopants in internal (closed) positions in the cluster core are preferable. Migration of dopants to surface positions to form open catalytic centers requires an energy input of ∼ 15–25 kcal/mol. Calculations predicted for the first time the possibility of existence and high stability of high-spin L5Al39 clusters with five dopants located in favorable axial and equatorial internal positions. The results can be useful for theoretical prediction and modeling of bulkier molecular aluminum alloys with a higher content of dopants L.
Об авторах
O. Charkin
Institute of Problems of Chemical Physics
Автор, ответственный за переписку.
Email: charkin@icpac.ru
Россия, Chernogolovka, Moscow oblast, 142432
N. Klimenko
Lomonosov Moscow State Technological University
Email: charkin@icpac.ru
Россия, Moscow, 119571
Дополнительные файлы
