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Fe-porphyrine complex atop of armchair graphene nanoribbon: multiplicity, coordination and potential energy surface of migration through ab initio PBC DFT framework
  • Iuliia Melchakova,
  • Artem Kuklin,
  • Paul Avramov
Iuliia Melchakova
Kyungpook National University

Corresponding Author:iuliia.melchakova@gmail.com

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Artem Kuklin
KTH Royal Institute of Technology School of Chemical Science
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Paul Avramov
Kyungpook National University
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The atomic structure, spin states of the interface based on iron-porphyrin and armchair graphene nanoribbon (FeP/AGNR) and potential energy surface of FeP atop of AGNR migration is investigated via DFT theory. The multiplicity of Fe ion in iron porphyrin for all possible types of coordination is determined as a triplet. It is estimated that FeP would place atop AGNR at the position where two Fe-N bonds are located above the C-C bond, another two are located above C atoms. The barrier of migration of iron porphyrin complex atop of graphene armchair nanoribbon is found to be smaller the temperature factor, making the heterostructure to be in temperature equilibrium between different types of coordination of the iron porphyrin atop of graphene nanoribbon
06 Apr 2020Submitted to International Journal of Quantum Chemistry
06 Apr 2020Assigned to Editor
06 Apr 2020Submission Checks Completed
06 Apr 2020Reviewer(s) Assigned