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Exploring the electron density localization in MoS2 nanoparticles by means of a localize-electrons detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts

Abstract

The nature of the electron density localization in two MoS2 nanoclusters containing eight rows of Mo atoms, one with 100% sulphur coverage at the Mo edges, n8-100S, and the other with 50 % of that coverage, n8-50S, have been studied by means of a localized electron detector function defined in the local moment representation. For n8-100S, pairs of neighbor S2 dimers cover the edges and the electron density localization function analysis shows the presence, along these edges, of a local triangular-shaped ring zone of highly delocalized electrons; similar to the corresponding to a good metallic conductor zone. Optimized geometry analysis shows that the Mo-S2 bond length is much longer that the bonds inside the cluster. Removing one S atom of each sulphur dimer to create the cluster with 50% coverage, produces a general compressive stress of the cluster optimized geometry, shortening the Mo-S bond length, especially at the edge. Electron density location function analysis shows that close to the cluster corners a zone of highly delocalized electron zones, with a characteristic semiconductor pattern and breaking the one-dimensional metallic ring, has been generated. These results suggest that like a MoS2 monolayer under tensile strain, is the Mo-S2 bond elongation, produced by the sulphur dimers, the origin of the one-dimensional metallic sites at the Mo-edges. In general, the present findings show an excellent agreement with the key features of the reported ambient pressure X-Ray Photoemission Spectroscopy and the corresponding simulated scanning tunneling microscopy images.

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Publication details

The article was received on 28 May 2018, accepted on 12 Jul 2018 and first published on 12 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03387K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Exploring the electron density localization in MoS2 nanoparticles by means of a localize-electrons detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts

    Y. Aray and A. Diaz-Barrrios, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03387K

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