On-Surface Synthesis of Disilabenzene-Bridged Covalent Organic Frameworks

• Main Authors: Kewei Sun, Orlando J Silveira, Yujing Ma, Yuri Hasegawa, Michio Matsumoto, Satoshi Kera, Ondřej Krejčí, Adam S Foster, Shigeki Kawai
• Format: Other/Unknown Material
• Language: unknown
• Published: Zenodo 2021
• Subjects: Orca
• Online Access: https://doi.org/10.5281/zenodo.6626953

Here you will find the list of folders and their contents used to generate the data and the figures published on "On-Surface Synthesis of Disilabenzene-Bridged Covalent Organic Frameworks" paper On SiCOF_data.zip you will find the following folders: 2D_network_on_au: outcar_k3.fin: VASP output file. Contains the DFT parameters used to relax the Si-COF network geometry on gold poscar_k3.fin: VASP geometry file. This is the relaxed geometry of the Si-COF network on gold obtained in the previous calculation output_aims.txt: FHI-aims output file. Contains the DFT parameters used to print the eigenvectors of the Si-COF network on gold C4Si2_ribb_on_au: outcar.fin: VASP output file. Contains the DFT parameters used to relax the Si ribbon 1 geometry on gold poscar.fin: VASP geometry file. This is the relaxed geometry of the Si ribbon 1 on gold obtained in the previous calculation output_aims.txt: FHI-aims output file. Contains the DFT parameters used to print the eigenvectors of the Si ribbon 1 network on gold C4Si_ribb_on_au: outcar.fin: VASP output file. Contains the DFT parameters used to relax the Si ribbon 2 network geometry on gold poscar.fin: VASP geometry file. This is the relaxed geometry of the Si ribbon 2 network on gold obtained in the previous calculation output_aims.txt: FHI-aims output file. Contains the DFT parameters used to print the eigenvectors of the Si ribbon 2 network on gold critic2 : - Example of input files to simulate constant current (cc) and constant height (ch) stm using the Tersoff-Hamann approximation through the critic2 code: stm_cc.inp stm_ch.inp NICs : - ORCA output files. Contains the DFT parameters and geometries used to calculate the nucleus independent nuclear shift (NICs) of several molecules: 2D-buckled.out benzene.out disilahexa.out mol2Br.out 2D-flat.out Brsila.out mol2Br+2Au.out silaben.out PPSTM : params.ini: control file for the PPM (PP-AFM) code, that is used to calculate the position of oxygen for the relaxed STM scan calculated by PP-STM PPSTM_simple.py : Script running ...