Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2016

Идентификатор DOI: 10.1071/CH15174

Ключевые слова: Adatoms, Graphene, Heterojunctions, Molecular physics, Nickel, Potential energy, Potential energy surfaces, Quantum chemistry, Rate constants, Spin dynamics, Spin polarization, Surface reactions, Transition metals, Extreme points, Graphene substrates, On potentials, Periodic boundary conditions, Spin state, Spin-polarized, Surface chemical reactions, Total energy, Density functional theory

Аннотация: 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 (1), (1), and (2) 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.

Журнал: AUSTRALIAN JOURNAL OF CHEMISTRY

Выпуск журнала: Vol. 69, Is. 7

Номера страниц: 753-758

ISSN журнала: 00049425

Место издания: CLAYTON

Издатель: CSIRO PUBLISHING

• Avramov P.V. (Kyungpook National University)
• Sorokin P.B. (National University of Science and Technology MISiS)
• Kuzubov A.A. (Siberian Federal University)
• Sakai S. (Advanced Science Research Center,Japan Atomic Energy Agency)
• Entani S. (Advanced Science Research Center,Japan Atomic Energy Agency)
• Naramoto H. (Advanced Science Research Center,Japan Atomic Energy Agency)

• Web of Science Core Collection
• Scopus
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