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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 0927-0256РУБ 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.
Смотреть статью, Scopus, WOS, Читать в сети ИФ 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 } Найти похожие
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