Affiliation:
1. Moscow State University
2. Russian Academy of Sciences
3. Federal State Research and Design Institute of Rare Metal Industry
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.
Publisher
Trans Tech Publications, Ltd.
Subject
Condensed Matter Physics,General Materials Science,Atomic and Molecular Physics, and Optics
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