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

Alexander A. Kuzubov; Pavel V. Avramov; Kristina M. Nikolaeva; Natalya S. Mikhaleva; Evgenia A. Kovaleva; Artem V. Kuklin; Alexander S. Fedorov

doi:10.1016/j.commatsci.2015.11.002

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

Alexander A. Kuzubov, Pavel V. Avramov, Kristina M. Nikolaeva, Natalya S. Mikhaleva, Evgenia A. Kovaleva, Artem V. Kuklin, Alexander S. Fedorov

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	269-275
Number of pages	7
Journal	Computational Materials Science
Volume	112
DOIs	https://doi.org/10.1016/j.commatsci.2015.11.002
State	Published - 1 Feb 2016

Keywords

Adsorption
Bigraphene
Migration
Spintronics
Transition metal

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10.1016/j.commatsci.2015.11.002

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title = "Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry",

abstract = "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.",

keywords = "Adsorption, Bigraphene, Migration, Spintronics, Transition metal",

author = "Kuzubov, {Alexander A.} and Avramov, {Pavel V.} and Nikolaeva, {Kristina M.} and Mikhaleva, {Natalya S.} and Kovaleva, {Evgenia A.} and Kuklin, {Artem V.} and Fedorov, {Alexander S.}",

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doi = "10.1016/j.commatsci.2015.11.002",

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T1 - Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry

AU - Kuzubov, Alexander A.

AU - Avramov, Pavel V.

AU - Nikolaeva, Kristina M.

AU - Mikhaleva, Natalya S.

AU - Kovaleva, Evgenia A.

AU - Kuklin, Artem V.

AU - Fedorov, Alexander S.

PY - 2016/2/1

Y1 - 2016/2/1

N2 - 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.

AB - 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.

KW - Adsorption

KW - Bigraphene

KW - Migration

KW - Spintronics

KW - Transition metal

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U2 - 10.1016/j.commatsci.2015.11.002

DO - 10.1016/j.commatsci.2015.11.002

M3 - Article

AN - SCOPUS:84946893581

SN - 0927-0256

VL - 112

SP - 269

EP - 275

JO - Computational Materials Science

JF - Computational Materials Science

ER -

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

Abstract

Keywords

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