[CP2K-user] [CP2K:16870] CP2K to study ORR mechanism for MOFs

Anton Lytvynenko anton.s.lytvynenko at gmail.com
Wed Apr 20 15:28:57 UTC 2022

Dear Dmitrii,

сб, 16 квіт. 2022 р. о 04:13 DMITRII Drugov <dresearcher1991 at gmail.com>

> Do you think DOS profile will be the same for 011 and 001 terminated cell
> built from the same cif file?

Actually, I wonder if the idea of DOS profile is relevant for such systems
-- rather than having bands, they have discrete electronic levels, which
should not drastically change between the slabs.

Basically, you have two ways to terminate the MOF crystal -- either
splitting of fragments bound by non-covalent interactions, or by cleavage
of the coordination bonds (most probably, with addition of solvent or water
molecules to the vacant positions in coordination spheres of metal ions, if
any). A MOF crystal will behave much more close to a molecular crystal
rather than the metal or covalent one.


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