[QE-users] Understanding density of states (DOS) for open shell systems in water splitting reactions
krishnachaitanya.gunturu at gmail.com
Thu Nov 1 08:08:10 CET 2018
I am trying to calculate DOS for water splitting reactions on semi-conducting
metal surface by using QUANTUM-ESPRESSO suite of programs. Whenever
intermediate OH and H species adsorption on surface, the overall system becomes
open-shell (odd number of electrons). I have calculated DOS and projected DOS
for these open-shell systems. The resultant DOS file has four columns
(eV), DOSUP, DOSDOWN and INT DOS data.
My query is, the data from which column has to be considered to plot
DOSUP or DOSDOWN or INT DOS)
Because, the metal slab system and H2O adsorption slabs are closed
while H and OH adsorption slabs are open-shell systems. Even, I am not clear
to plot projected DOS for understanding the contribution from relevant atomic
orbitals (in this case, the resulted file contains DOSUP and DOSDOWN while INT
DOS is not present).
Your valuable inputs will definitely helpful to understand the
mechanism of water
splitting reactions and will be greatly acknowledged.
With Best Regards
Dr. G. Krishna Chaitanya
School of Chemical Sciences
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