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Avramov, P. V.
Sorokin, P. B.
Kuzubov, A. A.
Seiji, Saka
Shiro, Entani
Hiroshi, Naramoto
2016-11-11T08:53:58Z
2016-11-11T08:53:58Z
2016
Avramov, P. V. Prospects of Spin Catalysis on Spin-Polarized Graphene Heterostructures [Текст] / P. V. Avramov, P. B. Sorokin, A. A. Kuzubov, Saka Seiji, Entani Shiro, Naramoto Hiroshi // Australian Journal of Chemistry. — 2016. — Т. 69 (№ 7). — С. 753-758
00049425
http://elib.sfu-kras.ru/handle/2311/28037
Extreme points on potential energy surfaces of Ni adatom on free-standing graphene and top:fcc and hcp:fcc graphene/ Ni(111) heterostructures in different spin states were studied using periodic boundary conditions density functional theory approach. It was found that the spin states of the substrates strongly influence the energy of the Ni adatom extreme points on potential energy surface by decreasing (top:fcc heterostructure) or increasing (hcp:fcc heterostructure) the total energies of Z1, Z1 , and Z2 Ni adatom coordinations on graphene. This phenomenon offers unique possibilities to control the potential energy surfaces of transition metal adatoms and promote surface chemical reactions using induced spin polarization of graphene substrates.
https://www.scopus.com/record/display.uri?eid=2-s2.0-84980344010&origin=resultslist&sort=plf-f&src=s&st1=Kuzubov+A&st2=&sid=6B69
Prospects of Spin Catalysis on Spin-Polarized Graphene Heterostructures
Journal Article
Journal Article Postprint
753-758
29.19.22
2016-11-11T08:53:58Z
10.1071/CH15174
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Australian Journal of Chemistry
Q2
Q3


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