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Metallic States at the Edges of MoS2 Clusters

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Abstract

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.

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Acknowledgments

Authors would like to acknowledge E. Aparicio, M. Sáinz and J. Peralta for technical support. Also, they acknowledge DGAPA-UNAM for providing computer time in Berenice8 supercomputer. The authors acknowledge the financial support from The ICNAM of UT Austin.

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Authors and Affiliations

  1. Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 2681, C. P. 22800, Ensenada, BC, Mexico

    D. H. Galvan

  2. Departamento de Investigación en Física, Universidad de Sonora, Apartado Postal 5-088, C. P. 83190, Hermosillo, Sonora, Mexico

    A. Posada Amarillas

  3. Department of Physics and Astronomy, University of Texas at San Antonio, San Antonio, TX, 78249, USA

    M. José-Yacamán

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  1. D. H. Galvan
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  2. A. Posada Amarillas
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  3. M. José-Yacamán
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Correspondence to D. H. Galvan.

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Galvan, D.H., Amarillas, A.P. & José-Yacamán, M. Metallic States at the Edges of MoS2 Clusters. Catal Lett 132, 323–328 (2009). https://doi.org/10.1007/s10562-009-0132-7

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  • DOI: https://doi.org/10.1007/s10562-009-0132-7

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