First-Principles Study of Adsorption of Pb Atoms on 3C-SiC

Abstract

Changes in the atomic and electronic structure of silicon carbide 3C-SiC (β-SiC), resulting from lead adsorption, were studied within the density functional theory. The aim of the study was to analyze the main mechanisms occurring during the corrosion of this material. Therefore, the investigations focused on process-relevant parameters such as bond lengths, bond energies, Bader charges, and charge density differences. To compare the magnitude of the interactions, the calculations were conducted for three representative surfaces: (100, 110, and 111) with varying degrees of lead coverage. The results indicate that chemisorption occurs, with the strongest binding on the hexagonal surface (111) in interaction with three dangling bonds. The adsorption energy rises with increasing coverage, especially as the surface approaches saturation. As a result of these interactions, atomic bonds on the surface weaken, which affects the dissolution corrosion.

Keywords

• first-principles study
• density functional theory
• adsorption of Pb atoms
• 3C-SiC