Author Topic: Checking strain of a molecule on a surface  (Read 2233 times)

0 Members and 1 Guest are viewing this topic.

Offline Manish95

  • Heavy QuantumATK user
  • ***
  • Posts: 35
  • Reputation: 0
    • View Profile
Checking strain of a molecule on a surface
« on: February 4, 2019, 12:27 »
I am studying the effect of presence of metals like Cr, Al etc. on top of monolayer MoS2. I want to see the strain with different crystal orientation of metals before I perform geometry optimization.

For this I used Builder > Interface. I placed monolayer MoS2 (with c = 50 Ang) on first drop zone and bulk metals (with different crystal orientation) in second drop zone. This gives me the strain on first zone as 0 % and second zone shows some strain. Is this strain value of the interface or simply of the bulk metal?

Will this strain value have same magnitude when I convert the bulk metal to molecule and place it randomly on top of MoS2?

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Checking strain of a molecule on a surface
« Reply #1 on: February 6, 2019, 11:52 »
Is this strain value of the interface or simply of the bulk metal?
The metal is strained in this case. This will induce some local strain at the interface upon ion relaxation of the interface region. 

Will this strain value have same magnitude when I convert the bulk metal to molecule and place it randomly on top of MoS2?
Please clarify the question. If you place metal atoms randomly on top of the MoS2 surface, you only induce some local strain in the MoS2 structure around the foreign atoms.