Prospects of Spin Catalysis on Spin-Polarized Graphene Heterostructures
URI (for links/citations):http://elib.sfu-kras.ru/handle/2311/28037
Avramov, P. V.
Sorokin, P. B.
Kuzubov, A. A.
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Journal Name:Australian Journal of Chemistry
Journal Quartile in Scopus:Q2
Journal Quartile in Web of Science:Q3
Bibliographic Citation: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
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.