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Mathematical modeling of interactions of the surface of carbon dots with metal ions using the method of molecular dynamics
Russian version
Kozhushnyy K.A. 1, Vervald A.M. 1, Dolenko T.A.1
1Lomonosov Moscow State University, Moscow, Russia
Email: psn.kozhu@yandex.ru
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The interactions of a number of metal cations Co2+, Cu2+, Mg2+, Ni2+, Pb2+, Zn2+, Al3+, Cr3+, Fe3+ with the carboxylated surface of a carbon dot in water have been studied by the method of molecular dynamics. The analysis of the obtained time dependencies of the distances between cations and the carboxyl group showed the absence of ion adsorption on the surface of the carbon dot and their predominant interaction through a layer of water molecules. The results indicate that the quenching of photoluminescence of carbon dots by cations of the studied metals is dynamic. Keywords: carbon dots, photoluminescence, molecular dynamics, photoluminescence quenching, adsorption.
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