Understandng the structural stability of compound Mo-S clusters at sub-nanometer level

P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe, Norio Ota

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

Using first principles calculations within the generalized gradient approximation, the structural stability of compound Mo-S clusters at subnanometer level is discussed based on results obtained for various Mo 5Sn isomers with n = 5-15. The symmetrical Mo-S bonds generally lead to higher stability, while the formation of S-S bond and the observation of magnetism in these clusters lower the structural stability. Mo5Sn isomers with n = 6, 8, and 11 are found to be most stable. The addition of sulfur atoms is quite favorable in the edge capped square pyramid and face capped trigonal bipyrammid isomers.

Original languageEnglish
Pages (from-to)658-661
Number of pages4
JournalMaterials Transactions
Volume48
Issue number4
DOIs
Publication statusPublished - 2007 Apr

Keywords

  • Bonding characteristics
  • Compound molybdenum-sulfur clusters
  • Magnetic isomers
  • Structural stability

ASJC Scopus subject areas

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

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