exercises:2017_ethz_mmm:stm
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| exercises:2017_ethz_mmm:stm [2017/05/25 12:09] – dpasserone | exercises:2017_ethz_mmm:stm [2017/05/25 12:17] – dpasserone | ||
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| An empirical potential in teh form of C6/R^6 plus a pauli repulsion | An empirical potential in teh form of C6/R^6 plus a pauli repulsion | ||
| is added to couple the adsorbate/ | is added to couple the adsorbate/ | ||
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| </ | </ | ||
| </ | </ | ||
| + | |||
| + | Now go to the STM directory andsubmit the run script | ||
| + | < | ||
| + | qsub run | ||
| + | </ | ||
| + | The program will compute the 10 highest and 10 lowest KS orbitals. | ||
| + | You can produce a contour plot of each orbital on a plane ~2A above the ribbon running a pyhton script: | ||
| + | |||
| + | < | ||
| + | ./ | ||
| + | </ | ||
| + | I will also show you how to visualize the orbitals with VMD. | ||
| + | |||
| + | To obtain teh stm images you have to combine different KS orbitals (depending on the bias voltage applied) | ||
| + | into a single cube file: | ||
| + | |||
| + | < | ||
| + | qsub run_sumbias | ||
| + | </ | ||
| + | you will then obtain a cube file for each desired bias voltage (see the script run_sumbias) | ||
| + | |||
| + | Now you can compuyte a constant current STM image runnong the script | ||
| + | |||
| + | < | ||
| + | qsub run_stm | ||
| + | </ | ||
| + | |||
| + | Please note that we are simulating a molecule, we do not include the electrons of the substrate | ||
| + | thus we have a disceret spectrum of energies and it is quite likely that for values of the bias voltage | ||
| + | that fall in the HOMO-LUMO gap we will obtain an empty image | ||
| + | |||
exercises/2017_ethz_mmm/stm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1