000			02281nab a2200337 c 4500
001			koha000901906
005			20231201161845.0
007			cr |
008			221014|2021 ne s a eng d
024	7		_a10.1016/j.commatsci.2021.110610 _2doi
035			_akoha000901906
040			_aRU-ToGU _brus _cRU-ToGU
100	1		_aMelchakova, Iuliia A _9799040
245	1	0	_aTowards 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 _cIu. A. Melchakova, O. N. Tchaikovskaya, P. V. Avramov
336			_aТекст
337			_aэлектронный
504			_aБиблиогр.: 25 назв.
520	3		_aPerspective 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 was found that GGA HSE DFT potential is suitable to describe the main properties of g-C3N4-based heterostructures with transition metal adatoms. It was revealed that (Mn)@(g-CN1)2 heterostructure is a half-metal with 0.5 eV band gap in α-channel. (Fen)@g-CN1, n = 2,3) demonstrate different semiconducting properties which are determined by structure and number of Fe adatoms in the unit cells. The presence of several independent centers of Fe forming polyatomic clusters was stated as one of the interests in catalysis. It was found that all considered heterostructures may serve as perspective quantum materials in different spin-related applications
653			_aсложные гетероструктуры
653			_aквантовые материалы
653			_aкластеризация
653			_aгетерогенный катализ
655		4	_aстатьи в журналах _9879358
700	1		_aTchaikovskaya, Olga N. _989313
700	1		_aAvramov, Pavel V. _9434332
773	0		_tComputational materials science _d2021 _gVol. 197. P. 110610 (1-6) _x0927-0256
852	4		_aRU-ToGU
856	4		_uhttp://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000901906
908			_aстатья
999			_c901906