Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry
URI (for links/citations):http://elib.sfu-kras.ru/handle/2311/33248
Kuzubov, A. A.
Avramov, P. V.
Nikolaeva, K. M.
Mikhaleva, N. S.
Kovaleva, E. A.
Kuklin, A. V.
Fedorov, A. S.
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Journal Name:Computational Materials Science
Journal Quartile in Scopus:Q1
Journal Quartile in Web of Science:Q2
Bibliographic Citation:Kuzubov, A. A. Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry [Текст] / A. A. Kuzubov, P. V. Avramov, K. M. Nikolaeva, N. S. Mikhaleva, E. A. Kovaleva, A. V. Kuklin, A. S. Fedorov // Computational Materials Science. — 2016. — Т. 112. — С. 269-275
Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала.
First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential utilization in spintronics was discussed. Barriers of metal atoms migra- tion from bigraphene surface to the interlayer space through the vacancy were estimated in order to con- sider both thermodynamic and kinetic aspects of composites experimental preparation. Formation of metal atoms inner-sorbed on bigraphene was found to demand harsh synthesis conditions; whereas outer-sorbed composites demonstrate signiﬁcantly higher degree of spin polarization which makes them perspective for usage in spintronic devices.