Planar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au)

José Solar-Encinas, Alejandro Vásquez-Espinal, Luis Leyva-Parra, Osvaldo Yañez, Diego Inostroza, Maria Luisa Valenzuela, Walter Orellana, William Tiznado

Research output: Contribution to journalArticlepeer-review


Here, it is shown that the M3B12 (M = Cu-Au) clusters’ global minima consist of an elongated planar B12 fragment connected by an in-plane linear M3 fragment. This result is striking since this B12 planar structure is not favored in the bare cluster, nor when one or two metals are added. The minimum energy structures were revealed by screening the potential energy surface using genetic algorithms and density functional theory calculations. Chemical bonding analysis shows that the strong electrostatic interactions with the metal compensate for the high energy spent in the M3 and B12 fragment distortion. Furthermore, metals participate in the delocalized π-bonds, which infers an aromatic character to these species.

Original languageEnglish
Article number236
Issue number1
Publication statusPublished - Jan 2023


  • aromaticity
  • boron clusters
  • chemical bonding
  • DFT computations
  • group 11 metals
  • potential energy surface

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry


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