2026-04-14T19:04:31Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/367482021-06-23T10:24:38Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

Computational Characterisation of Structure and Metallicity in Small Neutral and Singly-Charged Cadmium Clusters Álvarez Zapatero, Pablo Aguado Rodríguez, Andrés Producción Científica Putative global minimum structures for neutral CdN and singly charged Cd+ N and Cd− N clusters in the small size regime up to N = 21 atoms are reported. A global optimization approach based on the basin hopping method and a Gupta potential fitted to cluster properties is employed to generate a diverse databank of trial structures, which are then re-optimized at the densityfunctional level of theory. Novel, previously unreported, structures are found for many sizes. Our results successfully reproduce and interpret the size-dependent stabilities known from mass spectrometry, and strongly suggest that experiments aimed at determining the relative stabilities of neutral cadmium clusters are really measuring cation stabilities. We provide an in-depth analysis of electronic structure and use it to explain the gradual emergence of metallic-like behaviour as the cluster size increases. 2019-07-09T09:22:59Z 2019-07-09T09:22:59Z 2019 info:eu-repo/semantics/article Physical Chemistry Chemical Physics, 2019, n. 23. p. 12321-12334 1463-9076 http://uvadoc.uva.es/handle/10324/36748 10.1039/C9CP01814J eng https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp01814j#!divAbstract info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ © 2019 Royal Society of Chemistry Attribution-NonCommercial-NoDerivatives 4.0 Internacional Royal Society of Chemistry SI