Thank you for your answer.
So, you mean that 'Ea = Ef + Eb', right?
, where Ea = activation energy
Ef = formation energy
Eb = migration energy barrier
Search found 2 matches
- Thu Dec 10, 2009 10:13 am
- Forum: VTSTTools
- Topic: NEB calculates the activation energy or energy barrier?
- Replies: 2
- Views: 11269
- Wed Dec 09, 2009 12:56 am
- Forum: VTSTTools
- Topic: NEB calculates the activation energy or energy barrier?
- Replies: 2
- Views: 11269
NEB calculates the activation energy or energy barrier?
Hello. I wanna calculate the activation energy. Recently, I studied the activation energy was not equal to energy barrier. The activation energy indicates the sum of the formation energy and migration energy barrier. If that is true, which one does NEB calculate the activation energy or migration ...