CHARGED CELL CALCULATION
Posted: Thu Dec 18, 2008 8:03 pm
Hi there
I would like to calculate the adsorption of a charged species on the TiO2 surface. Before running the adsorption calculation, I have tested the calculation for the electron affinity of Iodine. I used both IDILPOL=3 and LDIPOL=.TRUE. for I- (8 electrons). For a cubic cell (10X10X10), I have obtained an excellent electron affinity value (3.05 eV). But whenever I use other than cubic cell, I obtained higher electron affinity value. Since my surface slab is not cubic and I can't make it cubic, I guess its difficult to trust the number for a (13X12X22) cell calculation.
Any idea to solve this problem will be highly appreciated.
Thanks
I would like to calculate the adsorption of a charged species on the TiO2 surface. Before running the adsorption calculation, I have tested the calculation for the electron affinity of Iodine. I used both IDILPOL=3 and LDIPOL=.TRUE. for I- (8 electrons). For a cubic cell (10X10X10), I have obtained an excellent electron affinity value (3.05 eV). But whenever I use other than cubic cell, I obtained higher electron affinity value. Since my surface slab is not cubic and I can't make it cubic, I guess its difficult to trust the number for a (13X12X22) cell calculation.
Any idea to solve this problem will be highly appreciated.
Thanks