QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: beauyy on December 24, 2015, 04:48

Title: eliminate dangling bond
Post by: beauyy on December 24, 2015, 04:48

How can I eliminate the dangling bond at the surface of ZnO sheet?
 I mean the method except passivating  dangling bond by H atoms, or the other atoms. 

Title: Re: eliminate dangling bond
Post by: zh on December 24, 2015, 11:02

To eliminate the dangling bond of an atom, you have to consider the formation of a chemical bond with this atom. The introduce of an additional atom to be bonded with this atom is a  very effective way to passivate the dangling bond.

Title: Re: eliminate dangling bond
Post by: ams_nanolab on December 28, 2015, 10:34

If the structure is not repetitive in the direction where dangling bonds are , maybe increasing lattice parameter would help. Not sure.