Structural dependence of magnetic shielding properties in AI 4Li4 clusters

Sang Uck Lee, Young Kyu Han, Chiranjib Majumder, Rodion V. Belosludov, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

Abstract

This work demonstrates that the binding of Li atom plays an important role in the Al4Li4 clusters, which changes the structure of the Al4 ring and induces the distinct magnetic shielding properties depending on the position of Li atom. The Al4Li4 cluster possesses both aromatic (S type) and antiaromatic (L type) isomers depending on the position of Li atom with an 8.74kcal/mol energy difference at the singlet state. The bond length alternation (BLA) values and nucleus independent chemical shift analysis of each canonical molecular orbital (NICS-CMO) analyses show that S type isomers are aromatic and L type isomers are antiaromatic as the singlet low-lying states. A cyclic reaction pathway between L and S type isomers is mapped with five low-lying and five transition states including two intermediate states.

Original languageEnglish
Pages (from-to)2429-2436
Number of pages8
JournalMaterials Transactions
Volume49
Issue number11
DOIs
Publication statusPublished - 2008 Nov 1

Keywords

  • All-metal cluster
  • Aromaticity, canonical molecular orbital-nucleus independent chemical shift (cmo-n1cs)
  • Isomers
  • Lial

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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