Author Topic: Geometry Optimization of the two-Probe System:  (Read 1946 times)

0 Members and 1 Guest are viewing this topic.

Offline hendchem2024

  • Regular QuantumATK user
  • **
  • Posts: 9
  • Reputation: 0
    • View Profile
Geometry Optimization of the two-Probe System:
« on: August 24, 2024, 10:42 »
I have two gold electrodes with an organic molecule between them. The length of the organic molecule is 12 angstroms. When using the OptimizeDeviceConfiguration block to optimize the system, if I enter a value for the "optimization region length" higher than 10 angstroms, a break occurs between the molecule and the electrode as shown in the attached image(2a). I ran several tests with the "optimization region length" set between 10 and 30 angstroms, and in each case, a break occurred between the molecule and the electrode. However, when I set the "optimization region length" to 10 angstroms, no break occurred as shown in the attached image(2b).
I hope you can help me understand this part and explain more about what the "Optimization Region Length" refers to