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SilviaCasassaundefined

SilviaCasassa

@SilviaCasassa
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  • Double Walled Naontubes X(n1,0)@Y(n2>>n1,0)
    SilviaCasassaundefined SilviaCasassa

    hello 🙂
    about VLAB I'll ask to the developer...
    As for the MULTIWALL nanotubes.. there is another procedure you can follow, which use the keyword MULTIWALL. These are the steps, using as a test system a graphene sheet:
    1) build a two-wall nanotube ---> see 2wall.jpg

    Title
    SLAB
    77
    2.47
    1
    6 0.33333333 0.6666666667 0.000000
    NANOMULTI
    2
    WALL
    1
    ROLLINGV
    6 6
    WALL
    2
    ROLLINGV
    12 12
    NANOJMOL
    ENDWALL
    [Basis Set]
    
    1. use the MULTIWALL.DAT file as a fort.34 and restart with the EXTERNAL keyword substituting one of the two wall with different atom(s). In this case, the inner wall becomes a nitrogen wall, see ---> ext2wall.jpg
    Title
    EXTERNAL
    ATOMSUBS
    24
    1 7
    2 7
    3 7
    4 7
    5 7
    6 7
    7 7
    8 7
    9 7
    10 7
    11 7
    12 7
    13 7
    14 7
    15 7
    16 7
    17 7
    18 7
    19 7
    20 7
    21 7
    22 7
    23 7
    24 7
    END
    [Basis Set]
    

    2wall.jpg
    ext2wall.jpg


  • Double Walled Naontubes X(n1,0)@Y(n2>>n1,0)
    SilviaCasassaundefined SilviaCasassa

    the ZnO@GaN were done exactly in this way... if you roll up a two-layers slab you end with a double wall nanotube


  • Double Walled Naontubes X(n1,0)@Y(n2>>n1,0)
    SilviaCasassaundefined SilviaCasassa

    goodmorning,

    ok... now I understand better. This is an example. I chose the space group 73 because the 78 has a mirror plane... I don't know which kind of lattice do you want to simulate ...neither if the two lattice (BeO and MgO) are commensurable ...but the idea is to build a two-layers slab, one layer of MgO and the other layer of BeO and then roll the slab
    The lattice parameter is chosen randomly ...

    Title
    SLAB
    73
    3.47
    4
    8 0.5 0.0 0.000000
    4  0.0 0.0 0.0000
    12 0.5 0.0 2.200000
    8  0.0 0.0 2.2000
    SWCNT
    10 10
    TESTGEOM
    END
    END
    

  • Double Walled Naontubes X(n1,0)@Y(n2>>n1,0)
    SilviaCasassaundefined SilviaCasassa

    Hello,
    thank you for your question. Could you be more precise? I don't understand exactly what you mean but this is the input file for a double wall nanotube created starting from a graphene layer:

    title
    SLAB
    77 
    2.47
    1
    6 0.33333333 0.6666666667 0.000000
    NANOMULTI
    2
    WALL
    1
    ROLLINGV
    6  6
    WALL
    2
    ROLLINGV
    12    12
    NANOJMOL
    ENDWALL
    END
    END
    

    you can have a look at the Tutorial, on the Crystal web page:
    https://tutorials.crystalsolutions.eu/tutorial.html?td=mwnanotube&tf=MW_tutorial

    I hope it helps...

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