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Journal Science Intensive Technologies №10 for 2013 г.
Article in number:
Study of the influence of n and h atom content in carbon material on the stability of the chemical structure using quantum-chemical calculations MNDO
Keywords: polyacrylonitrile quantum-chemical carbon nanocrystalline
Authors:
Nguen Khond V-et - Post-graduate Student, Nita MISIS. E-mail: nhviet1980@gmail.com A.V. Kostikova - Post-graduate Student, Nita MISIS. E-mail: kostikova89@mail.ru
V.V. Kozlov - Dr.Sc. (Eng.), Associate Professor, Nita MISIS. E-mail: kozlov@ips.ac.ru
Nguen Kuang Tkhion - Dr.Sc. (Eng.), Senior Research Scientist, СС RAS. E-mail: tikhonmos@yahoo.com
Abstract:
During the infrared heating polyacrylonitrile (PAN) there are chemical and structural transformations when the intensity of the infrared is high enough to generate carbon material . The types of hybridization sp1, sp2 and sp3 carbon atoms and the presence of N atoms in PAN-based perspective yield the new physical and chemical properties which can be used in electronic devices, electrical conductivity, and optoelectronic properties, density, adsorption, the work function of the electrons, the electromagnetic absorption catalytic and sensory properties) [1-4]. The purpose of our work is to study the influence of the content of N and H atoms in the carbon material on the stability of the chemical structure under the infrared heating condition.
Pages: 44-48
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