Bonding nature and magnetism in small MoX2 (X = O and S) clusters - A comparative study by first principles calculations

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

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

Atomic structures of MonO2n, n = 1-6 clusters are studied using first principles calculations and are compared with those obtained for MonS2n clusters. The lowest energy isomers of MonO2n differ significantly from those of MonS2n for n > 3. Oxygen atoms favor to bind with two Mo atoms, while S atoms are bonded with three Mo atoms. However, the clustering of Mo atoms is generally favored xin both cases due to the partially occupied d-orbitals. The lowest energy isomers of MonO2n have larger HOMO-LUMO gaps than the values for MonS2n clusters and for n = 1 and 4 the clusters are magnetic.

Original languageEnglish
Pages (from-to)202-207
Number of pages6
JournalChemical Physics Letters
Volume423
Issue number1-3
DOIs
Publication statusPublished - 2006 May 20

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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