Title :
The structure and electronic properties of organic semiconductors
Author :
Dmitriy Y. Kuranov;Marina E. Bedrina;Nikolai V. Egorov
Author_Institution :
St. Peterburg State University, 7/9 Universitetskaya nab., 199034, Russia
Abstract :
In work the electronic structure of thin films of metal-containing organic substances-porphyrins, phthalocyanines and graphene-is investigated. Using the method of density functional theory B3LYP/6-31G, PBE0/6-311G** in software package GAUSSIAN 09 we calculated interatomic distances and angles, the electronic energy levels and the ionization potentials of all compounds. Computed values of the physical characteristics of all systems are in good agreement with the experimental values and supplement them.
Keywords :
"Ionization","Zinc","Graphene","Electric potential","Computers","Electronic mail","Density functional theory"
Conference_Titel :
"Stability and Control Processes" in Memory of V.I. Zubov (SCP), 2015 International Conference
DOI :
10.1109/SCP.2015.7342233
