Theoretical simulations for: Synthesis and Local Probe Gating of a Monolayer Metal‐Organic Framework

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 <[email protected]>
>>> 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).