Metallic states at the edges of MoS2 clusters

D. H. Galvan, A. Posada Amarillas, M. José-Yacamán

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


In this work we suggest that certain structures present in real commercial catalysts maybe related to low dimensional structures and present a theoretical study of two MoS2 clusters (one made of 61 atoms and the second one made of 68 atoms). The 61 atoms cluster has 7 sulfur atoms decorating at the top of sulfur (S) layer in order to analyze the effects produced on the electronic properties. The first cluster yielded semiconductor behavior with a forbidden energy gap E g of the order of 0.11 eV, while the second cluster decorated with seven S atoms yielded metallic behavior. A careful analysis to the partial density of states (PDOS) indicate that the contributions to the total DOS in the vicinity of the Fermi level, from the seven S atoms located at the surface is negligible, they serve only as promoters to the metallic behavior to the system.

Original languageEnglish (US)
Pages (from-to)323-328
Number of pages6
JournalCatalysis Letters
Issue number3-4
StatePublished - Oct 2009
Externally publishedYes


  • Dehydrodesulfurization catalysts
  • Tight-binding calculations

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


Dive into the research topics of 'Metallic states at the edges of MoS2 clusters'. Together they form a unique fingerprint.

Cite this