10 research outputs found
Magnetic, electronic and vibrational properties of metal and fluorinated metal phthalocyanines
The magnetic and electronic properties of metal phthalocyanines (MPc) and
fluorinated metal phthalocyanines (FMPc) 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
FMPc, the vibrational modes analysis of the ScPc\textendash ZnPc series
have been studied and correlated to experimental measurements when available.Comment: 28 pages (preprint style), several figure