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How to build different structures using programming

  1. May 7, 2014 #1
    Hi All,


    I am a master student in nanoelectronics from India. I wish to know how to generate nanostructures (for example as shown in figure attached) using programming (C/Python). Are there any algorithms or literature that discuss how some random structure of nanoclusters can be generated by computer programming... Please help me in this regard..!!

    Thank you...!!!

    Attached Files:

    • Al.png
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  2. jcsd
  3. May 8, 2014 #2


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    Staff: Mentor

    You don't generate nanostructures using programming language. My bet is that you are looking for methods of simulating them using a computer. That can be broken into two parts: model used for simulation, and code required to implement the simulation. And yes, there are books on both - but the way you asked the question suggests you need something very basic as a starting point. See if you can put your hands on these books:

    Alejandro L. Garcia, Numerical Methods for Physics (Prentice Hall, 1994)
    J.M. Thijssen. Computational Physics. Springer Verlag, 1999.
    S.E. Koonin and D. Meredith. Computational Physics. Addison Wesley, 1990.
    J. Gibbs. Computational Physics. World Scientific, 1994.
    B. Giordano. Computational Physics. Preston, 2005.
  4. May 14, 2014 #3


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    The OP may well have been asking if there are algorithms to generate "random" structures, which would then ultimately be studied in the ways Borek suggested. I don't think there is a generic answer to this question, and depends more on the application and structure of interest. For example, a slightly disordered crystal structure could be generated by simply adding a small random displacement to the position of each atom. However, more disordered structures (such as random close packed) can be extremely hard to generate on the computer, and require more sophisticated algorithms (finite T molecular dynamics, annealing, etc).
  5. May 15, 2014 #4

    Thank you t!m for the reply. Well here I want to build a tip geometry (a pyramid structure with square base) a single atom at the apex and every layer the number of atoms are i**2 (i number of layers). How to I generate such structure.
  6. May 15, 2014 #5


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