https://doi.org/10.1140/epjp/s13360-024-04874-0
Regular Article
Adsorptions of beryllium cluster toward water molecule
School of Science, Southwest University of Science and Technology, 621010, Mianyang, Sichuan, People’s Republic of China
Received:
31
October
2023
Accepted:
8
January
2024
Published online:
30
January
2024
An all-electron calculations on BenH2O (n = 2–13) clusters have been performed by using density functional theory with the generalized gradient approximation at the PW91 level. The results show that H2O molecule tend to be adsorbed on the surface of pure Ben clusters in parallel and occupy the outer positions of beryllium clusters. After adsorption, the structure of most clusters changes obviously, and the symmetry is also decreased. The adsorption of beryllium clusters toward H2O molecule is relatively strong for n = 6, 7, and relatively weak for n = 4, 10, 13. And, the length of most Be–Be bonds become shorter, while the length of H–O bonds become longer or even break. In other words, the adsorption of water molecule will enhance the Be–Be interaction and weaken the H–O interaction. Compared with pure Ben clusters, the energy gap of BenH2O is significantly improved. With the increase in atom number, the vertical ionization potential of the clusters gradually decreases, while the vertical electron affinities gradually increases. The stability of pure Ben clusters is greatly affected by the adsorption of H2O. The H–O bond length, Be–Be bond length and HOMO–LUMO gap of the clusters are changed enormously. In order to consider the effect of weak interaction in water molecule on BenH2O clusters, we use DFT-D to modify the above results. The results of DFT-D are almost the same as that of DFT, and the magic number structure Be7H2O still exists after adsorption.
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