Published June 28, 2024 | Version v1
Dataset Open

Data for "Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2"

Authors/Creators

  • 1. ROR icon Freie Universität Berlin
  • 2. ROR icon Max Planck Institute for the Structure and Dynamics of Matter

Contributors

  • 1. ROR icon Freie Universität Berlin
  • 2. ROR icon Humboldt-Universität zu Berlin

Description

This repository provides the original datasets for the manuscript "Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS2". It includes the original experimental data as well as the iPython Notebooks used to treat it in "Data_and_Analysis.zip" (see readme in individual folders for precise information), the datasets for the structure search and molecular dynamics calculations in "structure_search_and_MD.zip", as well as the data for the DFT calculations for the projected electronic density of states (PDoS) and the orbital densities of Fig.5 and 8 in "fig5.zip" and "fig8.zip", respectively.

 

Files

Data_and_Analysis.zip

Files (173.5 MB)

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md5:4ea6c62b08eecf1926cdfdca4c337257
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md5:19fa720098409da040f7121661447964
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md5:dc5ea1693b7ae4b015b654bc707d7007
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md5:428fb73af7bf962773b515a2582fa4cd
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Additional details

Related works

Is published in
Publication: arXiv:2404.01128 (arXiv)

Funding

Deutsche Forschungsgemeinschaft
CRC 951, Hybrid Inorganic/Organic Systems for Opto-Electronics, Projects A13, A14, Z1 182087777