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

  1. Jul 8, 2006 #1
    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

  2. jcsd
  3. Jul 30, 2006 #2
    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 ?

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