Questions tagged [surface-passivation]

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Siesta surface passivation

I am trying to passivate the surface of $\ce{ZnO}$ quantum dot using siesta. I generated pseudo-hydrogens with fractional charges of 1.5e (to passivate Zn) and .5e (to passivate O) using the siesta ...
Nitta's user avatar
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3 votes
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Why do pseudohydrogen atoms have a charge of 0.75e when calculating GaAs surfaces?

In the literature[1,2], when calculating GaAs or GaN surfaces by DFT (using package VASP), pseudohydrogen atoms with q=0.75e for the dangling bond of As and N, and q=1.25e for the dangling bond of Ga. ...
SYuan's user avatar
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2 votes
1 answer

How to terminate a surface with hydrogens

I am trying to study surface reconstructions of metal oxides using Quantum ESPRESSO. For this, I am creating slabs using python tools: ASE, Pymatgen, and catgen. However, I am unable to terminate the ...
ansonthms's user avatar
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