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Exploring the electron density localization in MoS2 nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts

Aray, Yosslen; Barrios, Antonio Díaz (2018)

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% coverage (n8-50S) was studied using ...
Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

Aray, Yosslen (2017)

The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in ...
On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

Aray, Yosslen; Paredes, Ricardo; Alvarez, Luis Javier; Martiz, Alejandro (2017)

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such ...

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Exploring the electron density localization in MoS2 nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts
...
Aray, Yosslen | 2018

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% coverage (n8-50S) was studied using a localized-electron detector function defined in the local moment representation. For n8-100S, pairs of neighboring S2 dimers cover the edges and the electron density localization function analysis shows the presence of a local triangular-shaped ring zone of highly delocalized electrons along these edges, which corresponds to a good metallic conductor zone. The optimized geometry analysis shows that the Mo-S2 bond length is much longer than that of the Mo-S bonds inside the cluster. The removal of one S atom from each sulphur dimer to create a cluster with 50% coverage produces a general compressive stress on the cluster optimized geometry, which shortens the Mo-S bond length, particularly at the edge. The 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 broken one-dimensional metallic ring was generated. These results suggest that the Mo-S2 bond elongation produced by the sulphur dimers is similar to a MoS2 monolayer under tensile strain and is the origin of the one-dimensional metallic sites at the Mo-edges. In general, the present findings show excellent agreement with the key features of the reported ambient pressure X-ray photoemission spectra and the corresponding simulated scanning tunneling microscopy images.

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Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules
...
Aray, Yosslen | 2017

The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules. At 10% tensile strain, this monolayer become metallic. It was found that for less than 6.5% of applied stress, the same atomic structure of the equilibrium geometry (0% strain) is maintained; while over 6.5% strain induces a transformation to a structure where the sulfur atoms placed on the top and bottom layer form S2 groups. The localized electron detector function shows the presence of zones of highly electron delocalization extending throughout the Mo central layer. For less than 10% tensile strain, these zones comprise the BCPs and the remainder CPs in separates regions of the space; while for the structures beyond 10% strain, all the critical points are involved in a region of highly delocalized electrons that extends throughout the material. This dissimilar electron localization pattern is like to that previously reported for semiconductors such as Ge bulk and metallic systems such as transition metals bulk. © 2017 Author(s).

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On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector
...
Aray, Yosslen | 2017

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

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Browsing by Subject "Electrones"

Exploring the electron density localization in MoS2 nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts ﻿

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules ﻿

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector ﻿

Envíos recientes

Exploring the electron density localization in MoS2 nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

Exploring the electron density localization in MoS2 nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector