Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Molecules

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Abstract

Quantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe2O2 and Fe2O4 clusters with diatomic H2 and O2 molecules in the gas phase have been performed by the density functional theory method in the generalized gradient approximation using the triple-zeta basis set. The trends in changes in the binding energy of H2 and O2 molecules with Fe2O2 and Fe2O4 clusters depending on the number of oxygen atoms have been found. It has been demonstrated that in two of the four reactions considered, the total spins of the initial reagents and final products do not coincide, that is, spin relaxation occurs. It has been concluded that nanoparticles based on Fe2O4 clusters can be used as sensors for detecting H2 and O2 molecules.

About the authors

K. V. Bozhenko

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Email: bogenko@icp.ac.ru
142432, Chernogolovka, Moscow oblast, Russia

A. N. Utenyshev

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Email: bogenko@icp.ac.ru
142432, Chernogolovka, Moscow oblast, Russia

L. G. Gutsev

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Email: bogenko@icp.ac.ru
142432, Chernogolovka, Moscow oblast, Russia

G. L. Gutsev

Department of Physics, Florida A&M University

Email: bogenko@icp.ac.ru
32307, Tallahassee, United States

S. M. Aldoshin

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Author for correspondence.
Email: bogenko@icp.ac.ru
142432, Chernogolovka, Moscow oblast, Russia

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Copyright (c) 2023 К.В. Боженко, А.Н. Утенышев, Л.Г. Гуцев, Г.Л. Гуцев, С.М. Алдошин