Electronic and spin structure of metal phthalocyanines

E. V. Tikhonov, D. R. Khokhlov, Yu A. Uspenski, E. T. Kulatov, I. A. Belogorokhov

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

3 Citations (Scopus)

Abstract

We present the first-principles calculations of MPc molecules having the magnetic moment. Some of these molecules contain the magnetic 3d-metal atom (MnPc, FePc, and CoPc), whereas others have the non-magnetic metal atom with an odd number of electrons (CuPc, AgPc, and GaPc). Calculations show that the density functional theory greatly decreases the HOMOLUMO gap and the spin-splitting energy, comparing with hybrid functional results closely related to the many-electron theory. It is found that the HOMO-LUMO gap of MPc molecules shows moderate changes, while their spin-splitting energy is very sensitive to the localization of spin density and varies very significantly.

Original languageEnglish
Title of host publicationMagnetism and Magnetic Materials V
PublisherTrans Tech Publications Ltd
Pages141-144
Number of pages4
ISBN (Print)9783037854365
DOIs
Publication statusPublished - 2012
Externally publishedYes
Event5th Moscow International Symposium on Magnetism, MISM 2011 - Moscow, Russian Federation
Duration: 21 Aug 201125 Aug 2011

Publication series

NameSolid State Phenomena
Volume190
ISSN (Print)1012-0394

Conference

Conference5th Moscow International Symposium on Magnetism, MISM 2011
Country/TerritoryRussian Federation
CityMoscow
Period21/08/1125/08/11

Keywords

  • Electronic structure
  • Phthalocyanines
  • Spin properties

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