有机半导体的结构和电子特性

2015 International Conference "Stability and Control Processes" in Memory of V.I. Zubov (SCP) Pub Date : 2015-12-03 DOI:10.1109/SCP.2015.7342233

D. Y. Kuranov, M. Bedrina, N. V. Egorov

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引用次数: 0

摘要

研究了含金属有机物质卟啉、酞菁和石墨烯薄膜的电子结构。利用GAUSSIAN 09软件中的密度泛函理论B3LYP/6-31G, PBE0/6-311G**方法计算了所有化合物的原子间距离、原子间角度、电子能级和电离势。各系统物理特性的计算值与实验值吻合较好，是对实验值的补充。

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The structure and electronic properties of organic semiconductors

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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2015 International Conference "Stability and Control Processes" in Memory of V.I. Zubov (SCP)

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