
By methods of quantum chemistry, molecular mechanics and atomic force microscopy (AFM) supramolecular, electronic and chemical structures of nanoparticles oil asphaltenes have been investigated. Possibility of formation of crystallites from several plates of molecular fragments of a trimer is shown. We received confirmation of representation of Unger on an associative stekingovy structure of particles oil asphaltenes. The significant characteristics of electron structure ionization potential (IP) and electron affinity (EA) of the dimers and trimers of petroleum asphaltenes have been calculated of quantum-chemistry method ab -initio RHF/3-21 G **. The solution of a problem of obtaining the asphaltenes with the properties of semiconductors with controlled electronic characteristics is proposed.
Методами квантовой химии, молекулярной механики и атомной силовой микроскопии (АСМ) исследована надмолекулярная, электронная и химическая структуры наночастиц нефтяных асфальтенов. Показана возможность образования кристаллитов из нескольких пластин молекулярных фрагментов тримера. Получили подтверждение представления Унгера об ассоциативном стекинговом строении частиц нефтяных асфальтенов. Квантово-химическим методом ab-initio RHF/3-21 G** выполнен расчет электронной структуры димеров и тримеров нефтяных асфальтенов. Предложено решение задачи получения асфальтенов, обладающих свойствами полупроводников, с регулируемыми электронными характеристиками.
АСФАЛЬТЕНЫ, АТОМНО-СИЛОВАЯ МИКРОСКОПИЯ (АСМ), ДИМЕРЫ, КРИСТАЛЛИТЫ, ОРГАНИЧЕСКИЕ ПОЛУПРОВОДНИКИ, ПОТЕНЦИАЛ ИОНИЗАЦИИ, СРОДСТВО К ЭЛЕКТРОНУ, ТРИМЕРЫ, IONIZATION POTENTIAL (IP), ELECTRON AFFINITY (EA), ATOMIC FORCE MICROSCOPY (AFM)
АСФАЛЬТЕНЫ, АТОМНО-СИЛОВАЯ МИКРОСКОПИЯ (АСМ), ДИМЕРЫ, КРИСТАЛЛИТЫ, ОРГАНИЧЕСКИЕ ПОЛУПРОВОДНИКИ, ПОТЕНЦИАЛ ИОНИЗАЦИИ, СРОДСТВО К ЭЛЕКТРОНУ, ТРИМЕРЫ, IONIZATION POTENTIAL (IP), ELECTRON AFFINITY (EA), ATOMIC FORCE MICROSCOPY (AFM)
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