Structure Builder - Cleave - Materials Square

Structure Builder - Cleave

Posted In Modeling
  • Hyunwoo 2 years ago

    1. What is mechanism of cleave module? For example, when I use FCC with (111) cleave surface, then what is the meaning of the a b c direction? a is [111]?  


    2. How can I get BCC with [1 1 -2]X[1 1 1]X[1 -1 0]

  • 유맑음 2 years ago


    Thank you for using Materials Square.


    1. The cleaved surface, the new ab plane is the (h k l) plane. And the c axis is the [h k l] direction.

    For further information, please refer to the paper.

    Sun, W., & Ceder, G. (2013). Efficient creation and convergence of surface slabs. Surface Science617, 53-59.



    2. Did you mean the BCC unit cell having the planes of the directions? Then did you want to make a quantum dot? 

    For modeling quantum dot, in present, you should delete unnecessary atoms by yourself.

    But for one surface, you can use the cleave menu. Prepare the three surfaces, and make the surfaces by deleting some atoms with referring to the prepared models.

    If you need help, please leave a message using the chat button at the bottom-right.


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