First - principles investigation of geometry, charge and magnetic states for metal Phthalocyanine (MPc, M = Sn and Pb) molecules

Authors

  • Tsogbadrakh N Department of Physics, School of Arts and Sciences, National University of Mongolia, Ulaanbaatar 14201, Mongolia
  • Munkhtsetseg S Department of Physics, School of Arts and Sciences, National University of Mongolia, Ulaanbaatar 14201, Mongolia
  • Tsookhuu Kh Department of Physics, School of Arts and Sciences, National University of Mongolia, Ulaanbaatar 14201, Mongolia

DOI:

https://doi.org/10.22353/physics.v25i478.226

Keywords:

(M = Sn and Pb), (MPc, M = Sn and Pb)

Abstract

We have investigated the geometry, charge and magnetic states of the metal phthalocyanine (MPc, M = Sn and Pb) molecules using the first - principles method within the framework of density functional theory. We have shown that the inter - atomic bond distances of absorbed metals (M = Sn and Pb) on the Pc molecule are the different from each other due to the different atomic radii of absorbed metal atom. The absorbed metal atoms are affect to the charge state of system. The total magnetic moment generates to the metal Phthalocyanine molecules by absorbing metal atoms.
PACS numbers: 31.15.E-, 31.15.Ne, 36.20.-r

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Published

2022-02-25

How to Cite

N, T., S, M., & Kh, T. (2022). First - principles investigation of geometry, charge and magnetic states for metal Phthalocyanine (MPc, M = Sn and Pb) molecules. Scientific Transaction of the National University of Mongolia. Physics, 25(478), 163–165. https://doi.org/10.22353/physics.v25i478.226

Issue

Vol. 25 No. 478 (2017): Физик

Section

Research article

License

Copyright (c) 2022 Физик сэтгүүл

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This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.

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