Theoretical investigation of the molecular, electronic structures and vibrational spectra of a series of first transition metal phthalocyanines

2007 ◽  
Vol 67 (5) ◽  
pp. 1232-1246 ◽  
Author(s):  
Zhongqiang Liu ◽  
Xianxi Zhang ◽  
Yuexing Zhang ◽  
Jianzhuang Jiang
Keyword(s):  
Transition Metal ◽  
Theoretical Investigation ◽  
Vibrational Spectra ◽  
Electronic Structures ◽  
Molecular Electronic ◽  
Metal Phthalocyanines

First-principle study of the electronic structure and magnetism of lithium-adsorbed 3d transition-metal phthalocyanines

2016 ◽  
Vol 30 (07) ◽  
pp. 1650090 ◽  
Author(s):  
M. Wang ◽  
Y. Hu ◽  
Z. Zhang ◽  
Y. Li ◽  
T. Zhou ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Density Functional ◽  
Magnetic Moments ◽  
Energy Levels ◽  
First Principle ◽  
Metal Phthalocyanine ◽  
Functional Theory ◽  
Metal Phthalocyanines ◽  
Molecular Plane

Based on density functional theory (DFT) calculations, the electronic structures and magnetic properties of [Formula: see text] transition-metal phthalocyanine (TMPc, TM = Ti, V, Cr, Mn, Fe, Co, Ni and Cu), as well as Li-adsorbed phthalocyanines have been studied. The results show that the pristine TMPcs all have a good [Formula: see text] symmetry. When there is one Li atom adsorbed on TMPcs directly over (LiTMPc-[Formula: see text]) or slantly above (LiTMPc-[Formula: see text]) the TM atoms, the geometries and electronic structures will be changed. For LiTMPc-[Formula: see text] systems, the central TM atoms will deviate from the molecular plane and the molecules exhibit good [Formula: see text] symmetry. LiTMPc-[Formula: see text] systems are more stable than LiTMPc-[Formula: see text] systems but it do not possess [Formula: see text] and [Formula: see text] symmetries. The total and local magnetic moments and the charge transfer are also presented. Finally, by using the orbit mixing and splitting theory under [Formula: see text] and [Formula: see text] symmetry, we get the ordering of the energy levels of the central TM atoms.

Exchange Coupling of Transition-Metal Ions through Hydrogen Bonding:  A Theoretical Investigation

2002 ◽  
Vol 124 (18) ◽  
pp. 5197-5205 ◽  
Author(s):  
Cédric Desplanches ◽  
Eliseo Ruiz ◽  
Antonio Rodríguez-Fortea ◽  
Santiago Alvarez
Keyword(s):  
Hydrogen Bonding ◽  
Transition Metal ◽  
Metal Ions ◽  
Theoretical Investigation ◽  
Exchange Coupling ◽  
Transition Metal Ions
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