Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1016/j.cplett.2020.137807

Аннотация: The atomic structure, the rates of atomic spin polarization and potential energy profiles of heterostructure composed by iron porphyrin deposited on armchair graphene nanoribbon (FeP/AGNR) were investigated using density functional theory (DFT). The multiplicity of the Fe+2 ion in iron porphyrin for all possible types of coordinatiПоказать полностьюon was determined as a triplet. Two possible η2 and η6 types of FeP coordination on AGNR were located with 0.43 and 0.15 kcal/mol forward and reversed potential barriers and 39% and 61% Arrhenius populations, respectively. It was found that FeP/AGNR can be used for perspective spin quantum applications due to localized spin-flip transition in IR A spectral region. © 2020 Elsevier B.V.

Журнал: Chemical Physics Letters

Выпуск журнала: Vol. 755

Номера страниц: 137807

ISSN журнала: 00092614

• Melchakova Iu (Kyungpook Natl Univ, Dept Chem, Daegu, South Korea; Siberian Fed Univ, Dept Sci & Innovat, 79 Svobodny Pr, Krasnoyarsk 660041, Russia; Natl Res Tomsk State Univ, Tomsk 634050, Russia)
• Kuklin A. (Siberian Fed Univ, Dept Sci & Innovat, 79 Svobodny Pr, Krasnoyarsk 660041, Russia; KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden)
• Avramov P. (Kyungpook Natl Univ, Dept Chem, Daegu, South Korea)

• Scopus
• Web of Science Core Collection
• Ядро РИНЦ (eLIBRARY.RU)