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Study of the Electronic Structure of Complexes of Copper Phthalocyanine CuPc with a Lithium Atom

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Abstract

The electronic structure of the copper phthalocyanine CuPc molecule and its energy-stable complexes with a lithium atom are studied within the density functional theory formalism. The effect of the Hubbard correction on the energy splitting of the Cu 3d shell in the CuPc complex is analyzed. It is shown that the absence of the Abrikosov-Suhl resonance in the copper phthalocyanine complex with added lithium is due to the filling of its highest molecular orbital. The tunneling current through these organometallic complexes is calculated and the results are in agreement with experimental scanning tunneling microscopy images.

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Funding

I.I.V. acknowledges the support of the Russian Foundation for Basic Research (project no. 20-52-S52001). A.A.P. acknowledges the support of the Russian Science Foundation (project no. 18-72-00058).

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Authors and Affiliations

  1. Skolkovo Institute of Science and Technology, Moscow, 121205, Russia

    I. I. Vrubel & A. A. Pervishko

  2. ITMO University, St. Petersburg, 197101, Russia

    A. A. Pervishko

Authors
  1. I. I. Vrubel
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  2. A. A. Pervishko
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Correspondence to I. I. Vrubel.

Additional information

Russian Text © The Author(s), 2020, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2020, Vol. 111, No. 5, pp. 328–332.

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Vrubel, I.I., Pervishko, A.A. Study of the Electronic Structure of Complexes of Copper Phthalocyanine CuPc with a Lithium Atom. Jetp Lett. 111, 293–297 (2020). https://doi.org/10.1134/S0021364020050100

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  • DOI: https://doi.org/10.1134/S0021364020050100

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