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Closed-shell interaction in the tetranuclear cluster As4in Cu6Hg3As4S12crystal

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
907
Identifiers
DOI: 10.1016/j.theochem.2009.04.024
Keywords
  • Closed-Shell Interactions
  • Elf
  • Aim
  • Cluster As4
  • Aktashite

Abstract

Abstract Density functional theory (DFT) and ELF and AIM methods were used to study closed-shell interactions between As 3+ ions in the tetrahedral cluster As 4 in the aktashite mineral Cu 6Hg 3As 4S 12. The vibronic interaction in [AsS 3] 3− molecular ions is shown to be responsible for the pyramidal structure and for the transition of As 3+ lone-pair 4s 2 to the mixed state 4s4p. The stability of As 4 cluster may be associated with the overlap of the mixed-state wave-functions.

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