subject:"\[SIESTA\-L\] H\-passivation"

Re: [SIESTA-L] H-passivation

2008-12-23 Thread Руслан Жачук

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, Rusl

[SIESTA-L] H-passivation

2008-12-23 Thread catrina desport

Hi, Does anybody have the experience of saturating the dangling bonds with hydrogen? how can we have the coordinates of "H" atoms? Regards, Catrina