Electronic and Spin Structure of Metal Phthalocyanines

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 HOMO-LUMO 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.

• Periodical: Solid State Phenomena (Volume 190)
• Pages: 141-144
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.190.141
• Online since: June 2012
• Authors: E.V. Tikhonov, D.R. Khokhlov, Y.A. Uspenski, E.T. Kulatov, I.A. Belogorokhov
• Keywords: Electronic Structure, Phthalocyanines, Spin Properties

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