Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry

Тип публикации: статья из журнала

Год издания: 2016

Идентификатор DOI: 10.1016/j.commatsci.2015.11.002

Ключевые слова: Bigraphene, Spintronics, Transition metal, Adsorption, Migration, Adsorption, Bigraphene, Migration, Spintronics, Transition metal, Adsorption, Atoms, Magnetoelectronics, Metals, Quantum chemistry, Spin polarization, Bigraphene, Electronic and magnetic properties, First row transition metals, Interlayer spaces, Migration, Periodic boundary conditions, Synthesis conditions, Transition metal atoms, Transition metals

Аннотация: 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 migration from bigraphene surface to the interlayer space through the vacancy were estimated in order to consider 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. (C) 2015 Elsevier B.V. All rights reserved.

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Издание

Журнал: COMPUTATIONAL MATERIALS SCIENCE

Выпуск журнала: Vol. 112, PartA

Номера страниц: 269-275

ISSN журнала: 09270256

Место издания: AMSTERDAM

Издатель: ELSEVIER SCIENCE BV

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