A theoretical study of the functionalized carbon dots surfaces binding with silver nanostructures

ROBEIN, Y.; AMBRUSI, R.E.; PRONSATO, M.E.; DI NEZIO, M.S.; BRIZUELA, G.

Computational and Theoretical Chemistry

Elsevier B.V.

Lugar: Amsterdam; Año: 2023 vol. 1223

2210-271X

Density functional theory (DFT) calculations were carried out to evaluate the interaction of silver nanostructures on non-functionalized and functionalized carbon dots (Cdots) surfaces. Coronene and coronene with an epoxy functional group are used to model the Cdots surfaces and small size clusters of Agn (n = 1.0.3) are employed to represent the silver nanostructures. A theoretical study of the stability and structure of the composite Ag@Cdots material is performed. The essential role of oxygenated functional groups of Cdots functionalized surfaces to attach silver clusters is systematically evaluated with focus on the understanding of the mechanism intervening on the Cdots surfaces and silver nanostructures interaction. The electronic structure and charge distribution are analyzed. Additionally a bonding investigation is also developed as an attempt to characterize the most relevant bonds contributing to anchor silver nanostructures on Cdots surfaces.