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

TL;DR

This study uses spin density functional theory to analyze the magnetic, electronic, and vibrational properties of metal and fluorinated metal phthalocyanines, revealing how different metals influence their electronic and magnetic characteristics.

Contribution

It provides a comprehensive theoretical analysis of MPc and F$_{16}$MPc, including vibrational modes, and correlates findings with experimental data where available.

Findings

Electronic properties can be tuned by selecting different metals.

Vibrational modes are characterized and compared with experiments.

Magnetic moments vary with metal type.

Abstract

The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F$_{16}$MPc) 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 MPc, in particular the electronic molecular gap and total magnetic moment. Besides assigning the structural and electronic properties of MPc and F$_{16}$MPc, the vibrational modes analysis of the ScPc\textendash ZnPc series have been studied and correlated to experimental measurements when available.