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

Lugar: Amsterdam; Año: 2023 vol. 1223

2210-271X

Densityfunctional theory (DFT) calculations were carried out to evaluate the interactionof silver nanostructures on non-functionalized and functionalized carbon dots(Cdots) surfaces. Coronene and coronene with an epoxy functional group are usedto model the Cdots surfaces and small size clusters of Agn (n=1..3) areemployed to represent the silver nanostructures. A theoretical study of thestability and structure of the composite Ag@Cdots material is performed. Theessential role of oxygenated functional groups of Cdots functionalized surfacesto attach silver clusters is systematically evaluated with focus on theunderstanding of the mechanism intervening on the Cdots surfaces and silvernanostructures interaction. The electronic structure and charge distributionare analyzed. Additionally a bonding investigation is also developed as anattempt to characterize the most relevant bonds contributing to anchor silvernanostructures on Cdots surfaces.