You just set the H atom in the direction of Si bond at the distance, corresponding to the length of Si-H bond. As I remember it is approximately 1.5 Angstrom. Keep the coordinates of H atom and Si atom connected to it fixed during structure optimization. You don't need to relax them.
Regards, Ruslan 2008/12/23 catrina desport <catrinadesp...@yahoo.com> > Hi, > > Does anybody have the experience of saturating the dangling bonds with > hydrogen? how can we have the coordinates of "H" atoms? > > Regards, > Catrina > >
