https://doi.org/10.1140/epjp/s13360-025-06776-1
Regular Article
Structural evolution and electronic properties of YH
(n = 2−15) clusters
1
School of Mechanical Engineering and Electronic Information, China University of Geosciences (Wuhan), 430074, Wuhan, China
2
School of Mathematics and Physics, China University of Geosciences (Wuhan), 430074, Wuhan, China
Received:
21
April
2025
Accepted:
19
August
2025
Published online:
6
September
2025
Understanding the structural evolution at the atomic scale from atom/molecule clusters to bulk compounds is important for the explorations of size-dependent properties and growth mechanisms of nanomaterials. Here, we perform systematical structural searches of YH (n = 2−15) clusters by CALYPSO cluster prediction method and density functional theory (DFT) calculations. The ground-state geometries and electronic properties of YH (n = 2−15) clusters are determined. The calculated results indicate that the YH
cluster exhibits the highest stability among the cluster sizes of n from 2 to 15, which is due to its comparatively high binding energy, big second-order difference energy, and large HOMO-LUMO energy gap. Molecular orbital (MO) and adaptive natural density partitioning (AdNDP) analyses reveal the strong Y-H bonding interactions in YH cluster. In addition, the YH cluster is also a potential hydrogen storage carrier with excellent hydrogen storage capacity of 11.1 wt%. The present findings provide valuable insights into the geometries and electronic properties of YH (n = 2−15) clusters and offer an avenue to design novel hydrogen storage nanomaterials.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-06776-1.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
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.
