E5M7 + (E=C–Pb, M=Li–Cs): A Source of Viable Star-Shaped Clusters

Alejandro Vásquez-Espinal, Karen Palacio-Rodríguez, Estefanía Ravell, Mesías Orozco-Ic, Jorge Barroso, Sudip Pan, William Tiznado, Gabriel Merino

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E5M7 + (E=C-Pb and M=Li-Cs). Fifteen of these combinations adopt a D5h three-dimensional seven-pointed star-like structure in a singlet state, where M atoms interact electrostatically with the E5 ring. The determining factors in the relative preference of having the D5h structure over the most competitive isomer or vice-versa are analyzed. These star-shaped systems satisfy the 4n+2 Hückel's rule and exhibit a strong diatropic (σ and π) response to an external magnetic field.

Original languageEnglish
Pages (from-to)1751-1755
Number of pages5
JournalChemistry - An Asian Journal
Volume13
Issue number13
DOIs
Publication statusPublished - 4 Jul 2018

Keywords

  • atomic clusters
  • density functional calculations
  • electronic delocalization
  • global minima search
  • isomerization energy decomposition analysis

ASJC Scopus subject areas

  • Chemistry(all)

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