Towards advanced complex quantum materials for spin-related applications and photo-induced heterogeneous catalysis: The case of (Fen) @g-CN1 (n = 2,3) and (Mn)@(g-CN1)2
Perspective heterostructures based on Fe and Mn adatoms on 2D g-C3N4 films of different morphology were designed and investigated by means of DFT GGA/PBE and GGA/HSE levels of theory. Spontaneous spin polarization of g-C3N4 and a variety of electronic properties were theoretically investigated. It w...
| Published in: | Computational materials science Vol. 197. P. 110610 (1-6) |
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| Main Author: | |
| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000901906 Перейти в каталог НБ ТГУ |