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1.
Study of interaction
between transition metal atoms and
bigraphene
monovacancy by means of quantum chemistry / A. A. Kuzubov [et al.]> // Comput. Mater. Sci. - 2016. -
Vol. 112, Part A
. - P. 269-275,
DOI
10.1016/j.commatsci.2015.11.002. - Cited References: 39. - The authors would like to thank Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and L.V. Kirensky Institute of Physics of SB RAS, Krasnoyarsk, for providing the access to their supercomputers. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K). . - ISSN 0927-0256
РУБ
Materials Science, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
MASSLESS DIRAC FERMIONS
GRAPHENE
VACANCIES
POINTS
GAS
Кл.слова (ненормированные):
Bigraphene
--
Spintronics
--
Transition metal
--
Adsorption
--
Migration
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. © 2015 Elsevier B.V.
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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea
Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nikolaeva, K. M.; Mikhaleva, N. S.; Kovaleva, E. A.; Kuklin, A. V.; Куклин, Артем Валентинович; Fedorov, A. S.; Федоров, Александр Семенович
}
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2.
Potential energy surfaces
of adsorption and migration of transition metal atoms on nanoporus materials: The case of nanoporus
bigraphene
and G-C3N4 / I. Melchakova, K. M. Nikolaeva, E. A. Kovaleva [et al.]> // Appl. Surf. Sci. - 2021. -
Vol. 540
. - Ст. 148223,
DOI
10.1016/j.apsusc.2020.148223. - Cited References: 39. - The authors would like to thank Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; and Information Technology Centre, Novosibirsk State University for providing the access to their supercomputers. Publication was supported by Project FSWM-2020-0033 of Russian Ministry of Science and Education . - ISSN 0169-4332
Перевод заглавия:
Поверхностная потенциальная энергия адсорбции и миграции атомов переходных металлов на нанопористых материалах: случай нанопористого биграфена и G-C3N4
Кл.слова (ненормированные):
Bigraphene
--
g-C3N4
--
Transition metal
--
Adsorption
--
Migration
Аннотация:
First-row transition metal (TM) atoms adsorption and migration on nanoporus 2D materials like
bigraphene
with double vacancies and g-C3N4 as the active sites for TM nanocluster's growth was studied within the framework of density functional theory. Both thermodynamic and kinetic aspects of composite synthesis were discussed. It was found that potential barriers of adatom's migration from
bigraphene
's outer surface to the interlayer space through the double vacancy are rather low values. High potential barriers of TM migration along the carbon plane prevents TM clusterization due to enhanced chemical activity of double vacancies which gives a possibility to capture the surface adatoms. As was shown for the monolayer graphene, the decrease of vacancies concentration reduces the barrier of adatom migration along the surface while the second graphene sheet in
bigraphene
stabilizes the structure. The behavior of TM-atom regarding g-CN2 and g-CN1 nanosheets was investigated. Potential energy surfaces were obtained and discussed. The migration barriers were found surmountable that means high probability of migration of TM adatoms to global minima and formation of TM vacancies. Comparison of barriers values with Boltzmann factor demonstrated that just standalone temperature fluctuations cannot initiate structural transitions. The properties of designed structures can be of interest of catalysts and biosensors for biomedical applications.
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Держатели документа:
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation
Tomsk State University, 36 Lenin Ave., Tomsk, 634050, Russian Federation
Kirensky Institute of Physics, FRC KSC SB RAS, 50 Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Доп.точки доступа:
Melchakova, I.; Nikolaeva, K. M.; Kovaleva, E. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tchaikovskaya, O. N.; Avramov, P. V.; Kuzubov, A. A.
}
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