Electronic structure and molecular properties of the mixed rhenium-molybdenum [Re6-x Mo x S8(CN) 6]q-, (x = 0 to 6) Clusters

R. Ramírez-Tagle, R. Arratia-Pérez

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Relativistic density functional calculations including scalar and spin-orbit effects via the ZORA approximation and including solvent effects were carried out on the [Re6S8(CN)6]4-, [Re5MoS8(CN)6]5-, [Re 4Mo2S8(CN)6]5-, [Re 3Mo3S8(CN)6]5-, [Re 2Mo4S8(CN)6]5-, [ReMo5S8(CN)6]5- and [Mo 6S8(CN)6]6- clusters. By increasing the replacement of each Re atom with Mo atoms we find that for x > 2 the HOMO-LUMO gap decreases significantly. The calculated gap of the [Re 3Mo3S8(CN)6]5-, [Re 2Mo4S8(CN)6]5- and [ReMo5S8(CN)6]5- clusters is similar to the calculated and observed gap of the superconducting PbMo 6S8 Chevrel phases. The current calculations also indicates that the electronic similarities of the lowest excited states of the semiconducting 24e [Re5MoS8(CN)6]5- and 23e [Re4Mo2S8(CN)6]5- clusters with the strongly luminescent 24e [Re6S8(CN) 6]4- cluster, suggest that these mixed metal clusters might be luminescent.

Original languageEnglish
Pages (from-to)159-164
Number of pages6
JournalJournal of Cluster Science
Volume20
Issue number1
DOIs
Publication statusPublished - Mar 2009

Keywords

  • Mixed Re-Mo clusters
  • Relativistic Effects

ASJC Scopus subject areas

  • Biochemistry
  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics

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