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Part 1: Document Description
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Citation |
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Title: |
Data used in: Design Principles for Metastable Standing Molecules |
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Identification Number: |
doi:10.26165/JUELICH-DATA/UHTXCG |
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Distributor: |
Jülich DATA |
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Date of Distribution: |
2022-03-31 |
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Version: |
3 |
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Bibliographic Citation: |
Arefi, Hadi H.; Corken, Daniel; Tautz, F. Stefan; Maurer, Reinhard J.; Wagner, Christian, 2022, "Data used in: Design Principles for Metastable Standing Molecules", https://doi.org/10.26165/JUELICH-DATA/UHTXCG, Jülich DATA, V3 |
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Citation |
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Title: |
Data used in: Design Principles for Metastable Standing Molecules |
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Identification Number: |
doi:10.26165/JUELICH-DATA/UHTXCG |
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Authoring Entity: |
Arefi, Hadi H. (Forschungszentrum Jülich GmbH) |
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Corken, Daniel (University of Warwick) |
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Tautz, F. Stefan (Forschungszentrum Jülich GmbH) |
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Maurer, Reinhard J. (University of Warwick) |
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Wagner, Christian (Forschungszentrum Jülich GmbH) |
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Software used in Production: |
FHI-AIMS |
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Grant Number: |
ERC-StG 757634 |
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Distributor: |
Jülich DATA |
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Access Authority: |
Wagner, Christian |
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Depositor: |
Wagner, Christian |
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Date of Deposit: |
2022-03-31 |
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Study Scope |
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Keywords: |
Chemistry, Physics, density functional theory, standing molecules, scanning probe microscopy |
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Abstract: |
This data set contains computational data (atomic structures, potential energy profiles) used in our DFT study "Design Principles for Metastable Standing Molecules" DOI 10.1021/acs.jpcc.2c01514 |
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Kind of Data: |
Relaxed atomic structure data obtained by density functional theory (DFT) |
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Notes: |
This dataset consists of three zip files containing (1) all DFT-optimized geometries of standing molecules used in the paper. The files use the .pdb format. (2) all DFT energy values obtained for the respective geometries as they are used in the paper (3) the data used in the two-dipole model. All file names are self-explanatory. Units and column designation are given in the file headers. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Identification Number: |
10.1021/acs.jpcc.2c01514 |
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Bibliographic Citation: |
Hadi H. Arefi, Daniel Corken, F. Stefan Tautz, Reinhard J. Maurer, and Christian Wagner, Design Principles for Metastable Standing Molecules, J. Phys. Chem. C 2022 DOI: 10.1021/acs.jpcc.2c01514 |
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Label: |
All_Geometries.zip |
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Notes: |
application/octet-stream |
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Label: |
All_Potential_Energy_Curves.zip |
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Notes: |
application/octet-stream |
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Label: |
TwoDipoleModel.zip |
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Notes: |
application/octet-stream |