Published April 23, 2021 | Version v1
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Theoretical simulations for: Synthesis and Local Probe Gating of a Monolayer Metal‐Organic Framework

Authors/Creators

  • 1. Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, Espoo, 00076 Finland
  • 2. Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, Espoo, 00076 Finland ; Nano Life Science Institute (WPI‐NanoLSI), Kanazawa University, Kakuma‐machi, Kanazawa, 920‐1192 Japan

Contributors

Data collector:

Data curator:

Data manager:

  • 1. Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, Espoo, 00076 Finland
  • 2. Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto, Espoo, 00076 Finland ; Nano Life Science Institute (WPI‐NanoLSI), Kanazawa University, Kakuma‐machi, Kanazawa, 920‐1192 Japan

Description

All necessary data and workflow for DFT calculations and STM simulations published in:

Yan, L., Silveira, O. J., Alldritt, B., Krejčí, O., Foster, A. S., Liljeroth, P., Synthesis and Local Probe Gating of a Monolayer Metal‐Organic Framework. Adv. Funct. Mater. 2021, 2100519. https://doi.org/10.1002/adfm.202100519

 

Cu2DCA.opt.in, which contains the DFT parameters used in the optimization of the DCA3Cu2 MOF on graphene as calculated with quantum espresso, as well as the optimised geometry of the system

Cu2DCA.nscf.in, contains the DFT parameters for the calculations of PDOS and further calculations of the band structure

Cu2DCA.bands.in, contains the DFT parameters for the calculation of band structure 

Quantum Espresso version was 6.4 .

geometry.in, FHI-AIMS input geometry file 

control.in, input file containing the DFT parameters used to print the eigenvectors. This calculation was performed with FHI-AIMS

FHI-AIMS ( https://aimsclub.fhi-berlin.mpg.de ) version was aims.191119.mpi.scalapack.x .

PPSTM_simple-s.py, script running PP-STM simulations using the Tersoff-Hamann approximation

PPSTM_simple-5s95pxy.py, Script running PP-STM simulations for 5% of s and 95% of pxy orbitals 

PPSTM ( https://github.com/ondrejkrejci/PPSTM ) version used:

>>> commit b66fa0d1c1d0ae2626636cd87caad47df1eefdd3
>>> Author: Krejci Ondrej <krejcio1@t30400-la055.org.aalto.fi>
>>> Date:   Thu Oct 24 16:31:41 2019 +0300

The constant height scan was obtained from the previously calculated XSF files via an Mathematica PPSTM_contant_current_XSF_view.nb  notebook (file atomic_prop.dat has a data for colours of atoms in the Mathematica notebook).

Notes

Achieving large‐area uniform 2D metal‐organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step toward future applications in electronic devices. Here a 2D monolayer Cu‐dicyanoanthracene MOF with long‐range order is successfully fabricated on an epitaxial graphene surface. Its structural and electronic properties are studied by low‐temperature scanning tunneling microscopy and spectroscopy complemented by density‐functional theory calculations. Access to multiple molecular charge states in the 2D MOF is demonstrated using tip‐induced local electric fields. It is expected that a similar strategy could be applied to fabricate and characterize 2D MOFs with exotic, engineered electronic states.

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Additional details

Related works

Is supplement to
Journal article: 10.1002/adfm.202100519 (DOI)

Funding

Research Council of Finland
Artificial designer materials (ADaM) 320555
Research Council of Finland
Artificial designer materials (ADaM) 318995
Research Council of Finland
Computational tomographic atomic force microscopy / Consortium: CATAFM 314882
European Commission
E-DESIGN - Artificial designer materials 788185
European Commission
EMOF - Synthesizing and Investigating the Exotic Electronic Properties of Two-Dimensional Metal-Organic Frameworks 839242
Research Council of Finland
Single molecule reconstruction with atomic force microscopy 311012
European Commission
QMKPFM - Quantum approach to modelling high resolution Kelvin Probe Force Microscopy 845060