Understanding Dangling Bonds and Hydrogenation of Surfaces

[saray1360]

hi all,

I have read papers in which they specify the dangling bonds on the surfaces and tey saturate it with hydrogen forexample;

1. should it be hydrogen atoms or ghost hydrogen?
2. how to specify the dangling bonds?
3. any suggestion for specifying the position of these hydrogens in simulating codes? should I use visualization tools? any suggestion for doing it manually?

Regards,
Sara

 

[thuong]

Hi Sara,
Could you pls tell me the papers you have read...?
Bests,

 

[saray1360]

look at http://arxiv.org/abs/0802.3975v2

The surface of nanowires are saturated