How should one decide on the atomX-H bond lengths for H atoms with different no. of valence electrons (non-integer and integer values) when passivating dangling bonds of bottom layer X atoms? That is, should the distance be adjusted (increased/decreased) when going from H with 1 e to H with 1.25 e? Can someone please comment on it.
Thanks.
H passivation
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apple
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H passivation
Last edited by apple on Tue Apr 24, 2012 5:50 pm, edited 1 time in total.
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support_vasp
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Re: H passivation
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