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Magnetic, electronic, and vibrational properties of metal and fluorinated metal phthalocyanines,Phys. Rev. B 87, 165115 (2013) [14 pages]

• 2013
العودة
معلومات البحث
المؤلفون O. I. Arillo-Flores, M. M. Fadlallah, C. Schuster, U. Eckern, and A. H. Romero
الكلمات المفتاحية Not Available
المجلة العلمية Not Available
الناشر Not Available
المجلد Not Available
العدد Not Available
الصفحات Not Available
publication.type International
رابط البحث Open Link
المواد المرفقة Not Available
الملخص
The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F16MPc) 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 determining the structural and electronic properties of MPc and F16MPc, the vibrational modes of the ScPc-ZnPc series have been studied.