git clone https://github.com/ltalirz/asetk pip install -e asetk
git clone https://github.com/ProkopHapala/ProbeParticleModel.git cd ProbeParticleModel/ git checkout dev
download from here the tar file exercise_10.tar, move the file to your exercise directory, and extract the content
tar -xvf exercise_10.tar cd exercise_10
We consider two possible chemical terminations for a finite size 7-AGNR. In TASK_1 the ribbon is terminated with a C-H2 bonding while in TASK_2 the termination is C-H The additional H atom present at the termini of the ribbon of TASK_1 will suppress the spin polarized edge states that are evident in the ribbon of TASK_2
Have a look to the cp2k input file cp2k.inp used to obtain quickly the optimized geometry of a ribbon adsorbed on a Au substrate. The ribbon is modelled within DFTB (similar to tight binding) while the substrate is modelled via Embedded Atom Model. An empirical potential in the form of C6/R^6 plus a Pauli repulsion term are added to couple the adsorbate/substrate systems.
Two geometry fiels are present: mol.xyz and all.xyz The cp2k program will need both of them.
Have a look at the geometry of the system using ASE or vmd for both all.xyz and mol.xyz:
ipython In : from ase.io import read In : from ase.visualize import view In : s=read("all.xyz") In : view(s) In : exit()
Have a look at the final geometry optained (you can extract the last frame from the file PROJ-pos-1.xyz) After completion of the optimization you should extract the final coordinates of the molecule (first 80 atoms) and copy them in the STM directory (call them p.xyz) to compute the KS orbitals and to compute the STM images
tail -442 PROJ-pos-1.xyz | head -82 > p.xyz mv p.xyz STM
Now go to the directorySTM
and have a look to the input file cp2k.inp used to converge the wavefunction of the system and to plot the cube files for the KS orbitals. Execute the program
cd STM ./run
The program will compute the 4 highest occupied and 4 lowest unoccupied KS orbitals. Visualize the orbitals with VMD (remember + and -)
To obtain the STM images you have to combine different KS orbitals (depending on the bias voltage applied) into a single cube file:
you will then obtain a cube file for each desired bias voltage (see the script run_sumbias)
Now you can compute a constant current STM image running the script
Please note that we are simulating a molecule, we do not include the electrons of the substrate thus we have a discrete spectrum of energies
Now we can simulate for the same ribbon a nc-AFM image:
It will take ~ 5 minutes, then you will find a dir containing the AFM simulated image.
Modify the geometry of TASK_1 removing one H atom from each C-H2 at the termini of the ribbon (remove two H atoms in total). Create the corresponding mol.xyz and all.xyz files, optimize the geometry, compute STM and nc-AFM images repeating all the instructions of TASK_1 for the scripts present in the dir TASK_2
The file p.xyz in teh STM directory should look similar to:
78 i = 49, E = -140.2738100175 H 4.2914607718 10.2130614763 21.2815435017 H 4.2778729017 7.7509218987 21.2954986738 H 4.2782723704 12.6751364096 21.2955091278 C 7.4704758534 6.5236639413 21.2352922076 . . . C1 5.3788157746 7.7465647443 21.2687198580 . . C1 5.3936844253 10.2129317839 21.2797918647 . . C1 5.3792136407 12.6792819903 21.2687263656 . . . C2 21.1530397078 7.7456205579 21.2687376504 . C2 21.1385072480 10.2118877383 21.2797955201 . C2 21.1533012965 12.6781430186 21.2687326678 . .