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

 

[charng]

Hello H.L. Yu,

Thank you for your question. Calculating the C-C bond energy of diamond using Density Functional Theory (DFT) is a complex process that requires a thorough understanding of the theory and computational tools involved. I would recommend consulting with a computational chemistry expert or referring to literature on the subject for detailed instructions.

However, in general, the C-C bond energy can be calculated by performing electronic structure calculations on a diamond model system using DFT. This involves setting up a computational model of the diamond structure, optimizing its geometry, and then calculating the total energy of the system. The difference in energy between the optimized structure and the isolated carbon atoms can then be used to determine the C-C bond energy.

As for calculating the dangling bond energy on the diamond surface, this can also be done using DFT by modeling the surface and optimizing its geometry. The difference in energy between the optimized surface and the bulk diamond can be used to determine the dangling bond energy.

I hope this helps guide you in your calculations. Again, I recommend seeking further guidance from an expert in this field. Best of luck with your research!