When it comes to studying 2D, 1D or 0D nanomaterials, saturating the dangling bonds in the surface helps remove unwanted localized surface states from the band structure 1. However, so far I have not found an ideal way to conduct this saturation process.
My current procedure includes using the Avogadro software to add H to the surface (of Si and Ge nanostructures). However this package treats any structure as a molecule, and adds H to the periodic directions as well (and I later delete the extra atoms and edit the structure manually). Are there any other
free alternatives which can be used?