« previous next »
Pages: [1]   Go Down

Author Topic: eliminate dangling bond  (Read 3781 times)

0 Members and 1 Guest are viewing this topic.

Offline beauyy

  • Heavy QuantumATK user
  • ***
  • Posts: 53
  • Country: cn
  • Reputation: 0
    • View Profile
eliminate dangling bond
« 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. 
Logged

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: eliminate dangling bond
« Reply #1 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.

Logged

Offline ams_nanolab

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 389
  • Country: in
  • Reputation: 11
    • View Profile
Re: eliminate dangling bond
« Reply #2 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.
Logged
Pages: [1]   Go Up
« previous next »