TY - JOUR
T1 - Towards spin quantum materials
T2 - Structure and potential energy profiles of weakly interacting arrays of iron porphyrin complexes at graphene armchair nanoribbon
AU - Melchakova, Iu
AU - Kuklin, A.
AU - Avramov, P.
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/9/16
Y1 - 2020/9/16
N2 - 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 coordination 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.
AB - 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 coordination 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.
UR - http://www.scopus.com/inward/record.url?scp=85088834854&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2020.137807
DO - 10.1016/j.cplett.2020.137807
M3 - Article
AN - SCOPUS:85088834854
SN - 0009-2614
VL - 755
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 137807
ER -