Metallic States at the Edges of MoS₂ Clusters

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...

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Bibliographic Details
Published in:Catalysis letters 2009-10, Vol.132 (3-4), p.323-328
Main Authors: Galvan, D. H, Amarillas, A. Posada, José-Yacamán, M
Format: Article
Language:English
Subjects:
Catalysis
Chemistry
Chemistry and Materials Science
Clusters
Density of states
Electronic properties
Energy gap
Exact sciences and technology
General and physical chemistry
Industrial Chemistry/Chemical Engineering
Molybdenum disulfide
Organometallic Chemistry
Physical Chemistry
Sulfur
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Summary: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.
ISSN:1011-372X
1572-879X
DOI:10.1007/s10562-009-0132-7