hi,
can someone comment on how to decide on the H--atomX distance when passivating the bottom layer X atoms in a slab geometry. I am planning to passivate bottom layer Ga atoms and keep the 2 bottom layers fixed during surface calculations.
Thanks.
H passivation distance
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apple
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H passivation distance
Last edited by apple on Fri Apr 27, 2012 5:10 pm, edited 1 time in total.
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tlchan
H passivation distance
You can perform a separate calculation with a thick slab, and passivate the dangling bonds with the hydrogen-like atoms. After structural optimization, you can use the optimized bond lengths between H and the slab in other calculations.
Last edited by tlchan on Wed May 16, 2012 3:42 am, edited 1 time in total.