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I want to calculate the surface energy of CuO and for that, I've asked CuO (monoclinic) crystallographic plane and their relaxed surface energy. But for the lack of knowledge of the surface termination process, I didn't understand the answer clearly. Can anyone please explain to me about surface termination and how to do that for a monoclinic structure and how to calculate the surface energy of that surface termination. Basically I want to know the science behind it. Can anyone help me with some resources to understand it?

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Determining a surface energy requires a few steps.

  1. Calculate a bulk structure
  2. Cut a surface termination manually or using a tool
  3. Calculate the surface structure
  4. Calculate the surface energy

I will try to provide some references to tools and methodology rather than attempting to describe this entire process since it is out of the scope of an SE question.

To do these calculations you will want to use some DFT software such as GPAW, VASP, CASTEP, SIESTA, or others. I have just named the ones I have personally looked into but for these types of calculations any periodic code should work. Most of these codes will interface with ASE, a python package which will generate bulk / surface structures for you.

Here are some specific references to surface energy and DFT as a whole.

It may be more straightforward to collaborate with someone that already does this work that has shared interests, unless you wish to do computational work yourself.

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  • $\begingroup$ @TristanMaxson thanks again. I think I can now begin the learning process. Once again in my University there is no one who works on these type of calculation. This is one of the problem I'm facing to work on these type of calculation. Many many thanks. $\endgroup$ Aug 24 '20 at 4:21
  • $\begingroup$ We can definitely assist you here, that was a large motivation in giving a general answer. If you understand DFT you may be able to find others to assist in the future easier as well even if you don't continue to do it yourself. $\endgroup$ Aug 24 '20 at 4:46
  • $\begingroup$ That's very generous of you. I'll ask you if I need any help from you regarding this matter or any topics on matter modeling. $\endgroup$ Aug 24 '20 at 13:46
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What is surface termination?

The following figure should give you a clear understanding of the surface termination. Note that the vacuum should be large enough to avoid the interaction between slabs.

enter image description here

How to make the surface termination of a crystal structure?

There are lots of methods to realize this. For example, you can use ASE that Tristan Maxson recommended. Materials Studio (MS) and VESTA can also do that. To understand the details, I recommend VESTA for your system. For VESTA, you can find many tutorials on YOUTUBE, for example:

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  • $\begingroup$ This answer could be a lot stronger (and more direct than mine) if you help explain how multiple [001] terminations can exist. Adsorbates / vacancies etc $\endgroup$ Aug 24 '20 at 4:50
  • $\begingroup$ I can't talk more for this question. For the calculation of surface energy, you have provided a complete solution. $\endgroup$
    – Jack
    Aug 24 '20 at 5:40

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