Hi Everyone
I did the N ion bombarding graphene simulation. I want to use AIREBO to simulate the C-C and TERSOFF to simulate C-N. I have four questions before using the hybrid forcefield.
1: Does the TERSOFF and AIREBO forcefield consider any charge and electrostatic interaction?
2: Is electrostatic interaction important for the damage produced probability during the collision?
3: We know N is more electronegative than the C atom. Therefore, there will be some polarization. Does the two forcefields consider the polarization?
4: Is polarization important for the damage produced probability during the collision?
I look forward to any information about my questions or some recommended references. Thank you very mcuh!
Hi Everyone
I did the N ion bombarding graphene simulation. I want to use AIREBO to simulate the C-C and TERSOFF to simulate C-N. I have four questions before using the hybrid forcefield.
1: Does the TERSOFF and AIREBO forcefield consider any charge and electrostatic interaction?
No.
2: Is electrostatic interaction important for the damage produced probability during the collision?
Probably not.
3: We know N is more electronegative than the C atom. Therefore, there will be some polarization. Does the two forcefields consider the polarization?
No.
4: Is polarization important for the damage produced probability during the collision?
Probably not.
I look forward to any information about my questions or some recommended references. Thank you very mcuh!
You should study the literature and talk to your advisor.
R.