Structure and electron delocalization in Al42- and Al44-

Rafael Islas, Thomas Heine, Gabriel Merino

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Structure, dynamics, and electron derealization of Al4 2- and Al44- based clusters are investigated. Gradient-corrected Density-Functional Bom-Oppenheimer Molecular Dynamics simulations indicate that Al42- based clusters have a rigid planar Al framework, while the Al44- based moieties show large distortions from planarity. The induced magnetic field analysis of these species indicates that both systems have diatropic σ-systems, while the π-system is diatropic for Al42- and paratropic for Al44-. The total magnetic response is diatropic for Al42-, while Al44- is "bitropic": it has typical antiaromatic long-range cones, while the magnetic field in the Al44- ring plane is similar to that of aromatic annulenes.

Original languageEnglish
Pages (from-to)775-781
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume3
Issue number3
DOIs
Publication statusPublished - 2007 May

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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