Open Access Received:   |   Accepted:   |   Published:

A DFT INVESTIGATION OF INTERACTION OF POLYVINYL ACETATE – Ag/Cu BIMETALLIC CLUSTER

Nurgaliev I.N., Burkhanova N.J.

Institute of Polymer Chemistry and Physics, Tashkent, Uzbekistan

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Abstract. The present paper investigates by using Density Functional Theory (DFT) interaction between polyvinyl alcohol and Ag3Cu3 cluster. A structural model of one PVA chain around one Ag₃Cu₃ cluster nanoparticle is considered in which each chain consists of four monomer units. Metal clusters acquire electrons after adsorption, since after adsorption the amount of their content increases, the band gap narrows and overlaps. The interaction is exothermic, spontaneous, and exhibits thermodynamically ordered interactions in the system's thermodynamic properties. Narrow band gap values ensure the use the composites as a promising material for many applications.

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Key words. chitosan, bimetallic cluster, DFT, modeling, interaction.


DOI: http://uzpolymerjournal.com/articles/article.php?id=240204

*Corresponding author: Nurgaliev I.N., Institute of Polymer Chemistry and Physics, Tashkent, Uzbekistan

Citation: Nurgaliev I.N., Burkhanova N.J., A DFT INVESTIGATION OF INTERACTION OF POLYVINYL ACETATE – Ag/Cu BIMETALLIC CLUSTER. Uzbekistan Journal of Polymers, Vol. 3(2) 2024: pp.49-54. DOI: http://uzpolymerjournal.com/articles/article.php?id=240204

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