Hello

Have a look here:

https://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/modules/castep/tskcastepsetworkfunction.htm?TocPath=Tasks%20in%20CASTEP%7CSetting%20up%20CASTEP%20calculations%7C_____9

Khaled Badawy Thank you

Calculating the Fermi energy level and work function for ZIF-8 MOF in Materials Studio requires the following steps:

1. Open the ZIF-8 MOF structure in Materials Studio.

2. Perform a geometry optimization to ensure that the structure is relaxed to its minimum energy configuration.

3. Set up a DFT (Density Functional Theory) calculation using the Materials Studio CASTEP module.

4. Define the k-point sampling scheme for the Brillouin zone. A gamma-point sampling scheme (1x1x1) should be sufficient for the ZIF-8 MOF.

5. Select a suitable exchange-correlation functional. Commonly used functionals include PBE, PW91, and BLYP.

6. Specify the basis set. A plane-wave basis set with a cutoff energy of 500 eV should be sufficient.

7. Set up a SCF (Self-Consistent Field) calculation to obtain the electronic ground state.

8. After the SCF calculation is complete, view the electronic density of states (DOS) using the Materials Studio VNL module.

9. Identify the Fermi energy level from the DOS plot, which is the energy level at which there is a gap between the filled and unfilled states.

10. Calculate the work function by subtracting the Fermi energy level from the vacuum level. The vacuum level can be obtained from the DOS plot by identifying the energy level at which there is a significant drop in the electronic density.

Note that these calculations are computationally intensive and may require access to high-performance computing resources. Additionally, the accuracy of the results can be influenced by the choice of exchange-correlation functional, k-point sampling, and basis set.