Zaporotskova I.V., Kakorina O.A., Kakorin I.A. Modification of Pyrolyzed Polyacrylonitrile with Silver Atoms

MODIFICATION OF PYROLYZED POLYACRYLONITRILE WITH SILVER ATOMS

Irina V. Zaporotskova

Doctor of Sciences (Physics and Mathematics), Professor,

Director, Institute of Priority Technologies,

Volgograd State University

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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Olesia A. Kakorina

Candidate of Sciences (Physics and Mathematics), Associate Professor,

Volgograd State University

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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Igor A. Kakorin

Student,

Volgograd State University

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Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Abstract. Recently, the search for new materials for nanoelectronics has attracted the interest of scientists. New materials, which are metal-polymer nanocomposites, can be used in modern electronics. The paper presents the possibility and mechanisms for the formation of a metal composite based on single-layer and two-layer pyrolyzed polyacrylonitrile when interacting with silver atoms. The results of the silver atom adsorption on the polymer surface are described, the possibility of filling the interlayer space with metal atoms is shown, and geometric and electron-energy characteristics are established. Theoretical calculations were performed using a molecular cluster model using a non-empirical method in the STO basis. The structure and electron-energy state of a metal-carbon nanocomposite based on pyrolyzed polyacrylonitrile with silver atoms are studied. It was found that the silver atom is adsorbed on the surface of PPAN, and the adsorption process is almost independent of the selected adsorption center. The introduction of metal atoms into the interplanar space of PPAN causes the initially planar monolayers of PPAN to bend, while the structure retains its stability. It was found that the presence of metal atoms in the PPAN structure causes a change in the band gap, which leads to a change in the conductive properties of the resulting nanocomposite.

Key words: polymers, silver, metal composite, adsorption, molecular cluster.

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