Density functional theory model for carbon dot surfaces and their interaction with silver nanoparticles

AMBRUSI, R.E.; ARROYAVE, J.M.; CENTURIÓN, M.E.; DI NEZIO, M.S.; PISTONESI, M.F.; JUAN, A.; PRONSATO, M.E.

PHYSICA E

ELSEVIER SCIENCE BV

Año: 2019 vol. 114

1386-9477

Density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations were performed to represent carbon dots surfaces. The addition of different oxygen functional groups to the aromatic carbon core structure and the stability in the interaction with silver nanoparticles was also investigated. Adsorption energies were evaluated in order to compare the competition for adsorption sites on silver surface with D-glucose and D-gluconate ion molecules. The ?COOH and ?COO groups and the interaction of the latter with silver were proposed to explain some features of the UV?visible absorption spectra, which could also contribute to an explanation for the charge observed on carbon dot surfaces.