How to calcualte C-C bond energy of diamond by DFT

[H. L. Yu]

Dear all:
I want to calculate the C-C bond energy of diamond and the dangling bond energy on diamond surface by DFT. How can I do? Can you tell me ? Thanks a lot!
H. L. Yu

 

[marlon]

Dear all:
I want to calculate the C-C bond energy of diamond and the dangling bond energy on diamond surface by DFT. How can I do? Can you tell me ? Thanks a lot!
H. L. Yu

Concerning the binding energy : well, there are different systems. Can you download APS or PROLA papers ? If so, you can send you some links.

Same goes for the "dangling bond energy" which i think is better reffered to as "vacature formation energy".

What software are you using to do these simulations ?

marlon