Magnetic, electronic, and vibrational properties of metal and fluorinated metal phthalocyanines

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The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F₁₆M$Pc) are studied by means of spin density functional theory (SDFT). Several metals ($M$) such as Ca, all first $d$-row transition metals, and Ag are investigated. By considering different open shell transition metals it is possible to tune the electronic properties of $M$Pc, in particular the electronic molecular gap and total magnetic moment. Besides determining the structural and electronic properties of $M$Pc and F${}₁₆MPc, the vibrational modes of the ScPc-ZnPc series have been studied.