Crystal structure of low-dimensional Cu(I) iodide: DFT prediction of cuprophilic interactions

Navaratnarajah Kuganathan, Jennifer C. Green

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

Density functional theory calculations of the crystal structure of copper(i) iodide encapsulated within small diameter single walled nanotubes predict edge sharing tetrahedra of copper atoms, bridged by iodine, with Cu-Cu near neighbour distances varying from 2.42 to 2.72 Å indicating a strong closed shell cuprophilic interaction.

Original languageEnglish
Pages (from-to)2432-2434
Number of pages3
JournalChemical Communications
Issue number21
DOIs
Publication statusPublished - 27 May 2008
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

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