Article
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First-principles study of adsorption of Pb atoms on 3C-SiC
Version 1
: Received: 7 September 2023 / Approved: 8 September 2023 / Online: 12 September 2023 (09:14:32 CEST)
A peer-reviewed article of this Preprint also exists.
Komorowicz, M.; Skrobas, K.; Czerski, K. First-Principles Study of Adsorption of Pb Atoms on 3C-SiC. Materials 2023, 16, 6700. Komorowicz, M.; Skrobas, K.; Czerski, K. First-Principles Study of Adsorption of Pb Atoms on 3C-SiC. Materials 2023, 16, 6700.
Abstract
Changes in the atomic and electronic structure of silicon carbide 3C-SiC (β-SiC), resulting from lead adsorption, have been studied within the density functional theory. The tests were conducted for three representative surfaces with varying degrees of lead coverage. Results indicate that chemisorption occurs, with the strongest binding, found on the hexagonal surface (111) in interaction with three dangling bonds. The adsorption energy rises with increasing coverage, especially as the surface approaches saturation. Analysis of the data was focused on parameters important for corrosion processes such as bond distances, binding energies, Bader charges and charge density difference.
Keywords
Density function theory, adsorption, electronic structure, silicon carbide
Subject
Physical Sciences, Condensed Matter Physics
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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