https://doi.org/10.1140/epjp/s13360-024-05740-9
Regular Article
The influence of impurity silicon on the adsorption of beryllium cluster toward carbon monoxide molecule
School of Mathematics and Physics, Southwest University of Science and Technology, 621010, Mianyang, Sichuan, People’s Republic of China
Received:
23
July
2024
Accepted:
10
October
2024
Published online:
24
October
2024
The BenSiCO (n = 1 ~ 12) clusters were calculated by the density functional theory and generalized gradient approximation method at the Perdew–Wang 91 level. The results demonstrate that in the Ben+1 and BenSi clusters, the carbon monoxide molecule is attached to the surface of the cluster in parallel and occupies the outer position. The impurity silicon atom has a significant influence on the Ben+1CO clusters and the structure of the BenSiCO cluster. After that, the average Be–Be bonds and the C-O bond become longer or even break. The average binding energy and adsorption energy of BenSiCO clusters are remarkably raised compared with Ben+1CO clusters, which implies that the silicon atom enhances the interaction between beryllium clusters and the CO molecule. The results of arrangement analysis, frontier orbit, and state density reveal that the charge transfer and orbital hybridization of the BenSiCO cluster are higher than those of the Ben+1CO cluster, which leads to the deformation of cluster structure and breaks the C-O bond. Our results illustrate that doping a silicon atom enhances the interaction of beryllium clusters with the CO molecule.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
