{"title":"The structure and electronic properties of organic semiconductors","authors":"D. Y. Kuranov, M. Bedrina, N. V. Egorov","doi":"10.1109/SCP.2015.7342233","DOIUrl":null,"url":null,"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.","PeriodicalId":110366,"journal":{"name":"2015 International Conference \"Stability and Control Processes\" in Memory of V.I. Zubov (SCP)","volume":"8 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2015-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2015 International Conference \"Stability and Control Processes\" in Memory of V.I. Zubov (SCP)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/SCP.2015.7342233","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
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.
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