RT info:eu-repo/semantics/article
T1 Computational Characterisation of Structure and Metallicity in Small Neutral and Singly-Charged Cadmium Clusters
A1 Álvarez Zapatero, Pablo
A1 Aguado Rodríguez, Andrés
K1 Cadmium
K1 Cadmio
K1 Electronic structure
K1 Estructura electrónica
K1 Metallicity
K1 Metalicidad
AB Putative global minimum structures for neutral CdN and singly charged Cd+Nand Cd−Nclusters in the small size regime up toN = 21 atoms are reported. A global optimization approach based on the basin hopping method and a Gupta potential fittedto 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 reproduceand interpret the size-dependent stabilities known from mass spectrometry, and strongly suggest that experiments aimed atdetermining the relative stabilities of neutral cadmium clusters are really measuring cation stabilities. We provide an in-depthanalysis of electronic structure and use it to explain the gradual emergence of metallic-like behaviour as the cluster size increases.
PB Royal Society of Chemistry
SN 1463-9076
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/36748
UL http://uvadoc.uva.es/handle/10324/36748
LA eng
NO Physical Chemistry Chemical Physics, 2019, n. 23. p. 12321-12334
NO Producción Científica
DS UVaDOC
RD 26-nov-2024