Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study

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

Computational and Theoretical Chemistry

Elsevier B.V.

Año: 2024 vol. 1231

2210-271X

Density functional theory (DFT) calculations were carried out to evaluate the interaction between a Cd atom and silver clusters supported on functionalized and non-functionalized carbon dots (Cdots) surfaces modeled by coronene. The stability and electronic structure is systematically studied through energy, density of states and frontier orbitals analysis in order to establish the changes in the electronic structure and the feasibility of Cd adsorption. Additionally, a bonding investigation is also performed with the aim to determine if the Cd-Ag bond occurs and to verify if after this process the silver clusters remain anchored on Cdots surfaces. This study was also complemented through the calculation of chemical descriptors that allow inferring the electron affinity of the systems. Moreover, sensitivity parameters were evaluated with the aim to characterize the capabilities of the composite silver and Cdots structures for their application on the detection of Cd.