# Tool to saturate the dangling bonds at the surface of nanostructures

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?

• Possible duplicate here: mattermodeling.stackexchange.com/questions/4203/… Oct 16 at 6:21
• Sorry. I didn't find that earlier. Thanks
– PBH
Oct 16 at 8:20
• @PBH Do you feel that the other question is sufficient, or should we leave this one open too? If we should leave this one open, why? Oct 16 at 17:18
• I have given an answer, I feel this is close to a duplicate but some of these tools likely do not work in 3D, 2D, 1D and 0D. The generalized approach given should work for any system. If we want to combine the two questions, I can move my answer to the possible duplicate. Oct 16 at 22:27
• @NikeDattani the answer I got is significantly better than the options available in the other question.
– PBH
Oct 17 at 1:39