Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules
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 tha...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2017-11-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4999620 |
| _version_ | 1819297530950713344 |
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| author | Yosslen Aray |
| author_facet | Yosslen Aray |
| author_sort | Yosslen Aray |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-24T05:15:29Z |
| format | Article |
| id | doaj.art-6f401953a7fc45c1ba956db44a714f47 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-24T05:15:29Z |
| publishDate | 2017-11-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-6f401953a7fc45c1ba956db44a714f472022-12-21T17:13:35ZengAIP Publishing LLCAIP Advances2158-32262017-11-01711115106115106-1010.1063/1.4999620028711ADVExploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in moleculesYosslen Aray0Universidad de Ciencias Aplicadas y Ambientales, UDCA, Facultad de Ciencias, Campus Universitario Norte, Calle 222 No 55-37, Bogotá, ColombiaThe 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.http://dx.doi.org/10.1063/1.4999620 |
| spellingShingle | Yosslen Aray Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules AIP Advances |
| title | Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules |
| title_full | Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules |
| title_fullStr | Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules |
| title_full_unstemmed | Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules |
| title_short | Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules |
| title_sort | exploring the electron density localization in single mos2 monolayers by means of a localize electrons detector and the quantum theory of atoms in molecules |
| url | http://dx.doi.org/10.1063/1.4999620 |
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