Help: modeling gold colloids

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1

Hello,
I want to model gold colloids in hydrogen solvent and must use DLVO potential(colloid potential and yukawa/colloid potential).
I don’t know which initial position is true? bcc or fcc or …???

some coefficients of “pair style colloid” and “pair style Yukawa/ colloid” needed to use this potential for modeling gold colloids are still unknown to me.

dlvo potential

pair_style hybrid/overlay colloid 12.5 yukawa/colloid 0.2 12.5
pair_coeff 1 1 colloid 39.478 1.0 5.0 5.0 12.5
pair_coeff 1 2 colloid 75.398 1.0 5.0 0.0 6.5
pair_coeff 2 2 colloid 144 1.0 0.0 0.0 2.5
pair_coeff 1 1 yukawa/colloid 100.0

2

I suggest you look in the literature. There is nothing
"true" about an initial position for fcc vs bcc. It's up
to you and what you're trying to model.

Steve