2024
DOI: 10.1002/cphc.202400544
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Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?

Miguel Gallegos,
José Manuel Guevara‐Vela,
Aurora Costales
et al.

Abstract: Nanoclusters exhibit electronic, optical, and magnetic properties that differ significantly from those of extended and molecular systems with comparable stoichiometries. In this work, we examined the structural, energetic, and electronic characteristics of yttrium‐doped boron clusters (YBn,  n =2‐14) with robust wavefunction analysis tools. Special emphasis is placed on the elucidation of the potential aromatic character exhibited by the resultant molecules and how it can affect their chemical bonding and stab… Show more

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