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Please, how may one simulate a solid-solid interface that one can carry out adsorption studies from. I tried using virtual nanolab in Quantum ATK but didn't get a hand of it. Image of two solid interfaces

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  • 1
    $\begingroup$ The adsorption will take place on what surface? $\endgroup$ – Camps Jun 22 '20 at 18:39
  • 2
    $\begingroup$ related What are the steps to prepare a surface for molecular adsorption simulations on it? but it appears that this is different because it's an interface? It's not clear how an interface affects the adsorption since most adsorption would presumably happen in the different solids $\endgroup$ – Cody Aldaz Jun 22 '20 at 20:22
  • $\begingroup$ I am considering looking at the adsorption in on different sites including at the interface between the two solids. $\endgroup$ – ABDULMUJEEB Jun 23 '20 at 19:43
  • $\begingroup$ But the interface between them is "closed' or there are a gap between them? $\endgroup$ – Camps Jun 25 '20 at 0:16
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    $\begingroup$ Yes there will some interaction between them, I eventually used Quantum ATK's VNL and I think it is a good program to create interface. $\endgroup$ – ABDULMUJEEB Jul 11 '20 at 7:51
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You can get a tutorial for what you want in this way:

  • Open the VirtualNanoLab
  • From the Help menu, got to VNL Tutorials...
  • Click at the first option Complete List
  • Look for Building an interface between Ag(100) and Au(111) (fifth tutorial)

(or get it on-line here)

Also, I did the following:

  • added a shift between the surface to create a gap
  • repeat the cell in order to get a supercell (Bulk Tools -> Repeat)
  • change the lattice parameters (Bulk Tools -> Lattice Parameters) to create the vacuum regions (note: you have to maintain the coordinates as Cartesian)
  • Center the atoms in the new cell (Coordinate Tools -> Center)
  • I exported as CIF but you can exported to other formats too.

Here is the final system: enter image description here

CIF file:

    data_global
_cell_length_a 25.9775
_cell_length_b 14.7098
_cell_length_c 34.8923
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag 0.0277776 0.0277763 0.31587
Ag 0.361111 0.0277763 0.31587
Ag 0.694445 0.0277763 0.31587
Ag 0.138889 0.0277763 0.31587
Ag 0.472222 0.0277763 0.31587
Ag 0.805556 0.0277763 0.31587
Ag 0.25 0.0277763 0.31587
Ag 0.583333 0.0277763 0.31587
Ag 0.916667 0.0277763 0.31587
Ag 0.0277776 0.227777 0.31587
Ag 0.361111 0.227777 0.31587
Ag 0.694445 0.227777 0.31587
Ag 0.138889 0.227777 0.31587
Ag 0.472222 0.227777 0.31587
Ag 0.805556 0.227777 0.31587
Ag 0.25 0.227777 0.31587
Ag 0.583333 0.227777 0.31587
Ag 0.916667 0.227777 0.31587
Ag 0.0277776 0.427778 0.31587
Ag 0.361111 0.427778 0.31587
Ag 0.694445 0.427778 0.31587
Ag 0.138889 0.427778 0.31587
Ag 0.472222 0.427778 0.31587
Ag 0.805556 0.427778 0.31587
Ag 0.25 0.427778 0.31587
Ag 0.583333 0.427778 0.31587
Ag 0.916667 0.427778 0.31587
Ag 0.0277776 0.627778 0.31587
Ag 0.361111 0.627778 0.31587
Ag 0.694445 0.627778 0.31587
Ag 0.138889 0.627778 0.31587
Ag 0.472222 0.627778 0.31587
Ag 0.805556 0.627778 0.31587
Ag 0.25 0.627778 0.31587
Ag 0.583333 0.627778 0.31587
Ag 0.916667 0.627778 0.31587
Ag 0.0277776 0.827779 0.31587
Ag 0.361111 0.827779 0.31587
Ag 0.694445 0.827779 0.31587
Ag 0.138889 0.827779 0.31587
Ag 0.472222 0.827779 0.31587
Ag 0.805556 0.827779 0.31587
Ag 0.25 0.827779 0.31587
Ag 0.583333 0.827779 0.31587
Ag 0.916667 0.827779 0.31587
Ag 0.0833332 0.127777 0.374417
Ag 0.416667 0.127777 0.374417
Ag 0.75 0.127777 0.374417
Ag 0.194444 0.127777 0.374417
Ag 0.527778 0.127777 0.374417
Ag 0.861111 0.127777 0.374417
Ag 0.305555 0.127777 0.374417
Ag 0.638889 0.127777 0.374417
Ag 0.972222 0.127777 0.374417
Ag 0.0833332 0.327777 0.374417
Ag 0.416667 0.327777 0.374417
Ag 0.75 0.327777 0.374417
Ag 0.194444 0.327777 0.374417
Ag 0.527778 0.327777 0.374417
Ag 0.861111 0.327777 0.374417
Ag 0.305555 0.327777 0.374417
Ag 0.638889 0.327777 0.374417
Ag 0.972222 0.327777 0.374417
Ag 0.0833332 0.527778 0.374417
Ag 0.416667 0.527778 0.374417
Ag 0.75 0.527778 0.374417
Ag 0.194444 0.527778 0.374417
Ag 0.527778 0.527778 0.374417
Ag 0.861111 0.527778 0.374417
Ag 0.305555 0.527778 0.374417
Ag 0.638889 0.527778 0.374417
Ag 0.972222 0.527778 0.374417
Ag 0.0833332 0.727779 0.374417
Ag 0.416667 0.727779 0.374417
Ag 0.75 0.727779 0.374417
Ag 0.194444 0.727779 0.374417
Ag 0.527778 0.727779 0.374417
Ag 0.861111 0.727779 0.374417
Ag 0.305555 0.727779 0.374417
Ag 0.638889 0.727779 0.374417
Ag 0.972222 0.727779 0.374417
Ag 0.0833332 0.927779 0.374417
Ag 0.416667 0.927779 0.374417
Ag 0.75 0.927779 0.374417
Ag 0.194444 0.927779 0.374417
Ag 0.527778 0.927779 0.374417
Ag 0.861111 0.927779 0.374417
Ag 0.305555 0.927779 0.374417
Ag 0.638889 0.927779 0.374417
Ag 0.972222 0.927779 0.374417
Ag 0.0277776 0.0277763 0.432965
Ag 0.361111 0.0277763 0.432965
Ag 0.694445 0.0277763 0.432965
Ag 0.138889 0.0277763 0.432965
Ag 0.472222 0.0277763 0.432965
Ag 0.805556 0.0277763 0.432965
Ag 0.25 0.0277763 0.432965
Ag 0.583333 0.0277763 0.432965
Ag 0.916667 0.0277763 0.432965
Ag 0.0277776 0.227777 0.432965
Ag 0.361111 0.227777 0.432965
Ag 0.694445 0.227777 0.432965
Ag 0.138889 0.227777 0.432965
Ag 0.472222 0.227777 0.432965
Ag 0.805556 0.227777 0.432965
Ag 0.25 0.227777 0.432965
Ag 0.583333 0.227777 0.432965
Ag 0.916667 0.227777 0.432965
Ag 0.0277776 0.427778 0.432965
Ag 0.361111 0.427778 0.432965
Ag 0.694445 0.427778 0.432965
Ag 0.138889 0.427778 0.432965
Ag 0.472222 0.427778 0.432965
Ag 0.805556 0.427778 0.432965
Ag 0.25 0.427778 0.432965
Ag 0.583333 0.427778 0.432965
Ag 0.916667 0.427778 0.432965
Ag 0.0277776 0.627778 0.432965
Ag 0.361111 0.627778 0.432965
Ag 0.694445 0.627778 0.432965
Ag 0.138889 0.627778 0.432965
Ag 0.472222 0.627778 0.432965
Ag 0.805556 0.627778 0.432965
Ag 0.25 0.627778 0.432965
Ag 0.583333 0.627778 0.432965
Ag 0.916667 0.627778 0.432965
Ag 0.0277776 0.827779 0.432965
Ag 0.361111 0.827779 0.432965
Ag 0.694445 0.827779 0.432965
Ag 0.138889 0.827779 0.432965
Ag 0.472222 0.827779 0.432965
Ag 0.805556 0.827779 0.432965
Ag 0.25 0.827779 0.432965
Ag 0.583333 0.827779 0.432965
Ag 0.916667 0.827779 0.432965
Au 0.0277776 0.138888 0.549167
Au 0.361111 0.138888 0.549167
Au 0.694445 0.138888 0.549167
Au 0.138889 0.138888 0.549167
Au 0.472222 0.138888 0.549167
Au 0.805556 0.138888 0.549167
Au 0.25 0.138888 0.549167
Au 0.583333 0.138888 0.549167
Au 0.916667 0.138888 0.549167
Au 0.0833332 0.305555 0.549167
Au 0.416667 0.305555 0.549167
Au 0.75 0.305555 0.549167
Au 0.194444 0.305555 0.549167
Au 0.527778 0.305555 0.549167
Au 0.861111 0.305555 0.549167
Au 0.305555 0.305555 0.549167
Au 0.638889 0.305555 0.549167
Au 0.972222 0.305555 0.549167
Au 0.0277776 0.472222 0.549167
Au 0.361111 0.472222 0.549167
Au 0.694445 0.472222 0.549167
Au 0.138889 0.472222 0.549167
Au 0.472222 0.472222 0.549167
Au 0.805556 0.472222 0.549167
Au 0.25 0.472222 0.549167
Au 0.583333 0.472222 0.549167
Au 0.916667 0.472222 0.549167
Au 0.0833332 0.638889 0.549167
Au 0.416667 0.638889 0.549167
Au 0.75 0.638889 0.549167
Au 0.194444 0.638889 0.549167
Au 0.527778 0.638889 0.549167
Au 0.861111 0.638889 0.549167
Au 0.305555 0.638889 0.549167
Au 0.638889 0.638889 0.549167
Au 0.972222 0.638889 0.549167
Au 0.0277776 0.805557 0.549167
Au 0.361111 0.805557 0.549167
Au 0.694445 0.805557 0.549167
Au 0.138889 0.805557 0.549167
Au 0.472222 0.805557 0.549167
Au 0.805556 0.805557 0.549167
Au 0.25 0.805557 0.549167
Au 0.583333 0.805557 0.549167
Au 0.916667 0.805557 0.549167
Au 0.0833332 0.972224 0.549167
Au 0.416667 0.972224 0.549167
Au 0.75 0.972224 0.549167
Au 0.194444 0.972224 0.549167
Au 0.527778 0.972224 0.549167
Au 0.861111 0.972224 0.549167
Au 0.305555 0.972224 0.549167
Au 0.638889 0.972224 0.549167
Au 0.972222 0.972224 0.549167
Au 0.0833332 0.083332 0.616649
Au 0.416667 0.083332 0.616649
Au 0.75 0.083332 0.616649
Au 0.194444 0.083332 0.616649
Au 0.527778 0.083332 0.616649
Au 0.861111 0.083332 0.616649
Au 0.305555 0.083332 0.616649
Au 0.638889 0.083332 0.616649
Au 0.972222 0.083332 0.616649
Au 0.0277776 0.249999 0.616649
Au 0.361111 0.249999 0.616649
Au 0.694445 0.249999 0.616649
Au 0.138889 0.249999 0.616649
Au 0.472222 0.249999 0.616649
Au 0.805556 0.249999 0.616649
Au 0.25 0.249999 0.616649
Au 0.583333 0.249999 0.616649
Au 0.916667 0.249999 0.616649
Au 0.0833332 0.416666 0.616649
Au 0.416667 0.416666 0.616649
Au 0.75 0.416666 0.616649
Au 0.194444 0.416666 0.616649
Au 0.527778 0.416666 0.616649
Au 0.861111 0.416666 0.616649
Au 0.305555 0.416666 0.616649
Au 0.638889 0.416666 0.616649
Au 0.972222 0.416666 0.616649
Au 0.0277776 0.583334 0.616649
Au 0.361111 0.583334 0.616649
Au 0.694445 0.583334 0.616649
Au 0.138889 0.583334 0.616649
Au 0.472222 0.583334 0.616649
Au 0.805556 0.583334 0.616649
Au 0.25 0.583334 0.616649
Au 0.583333 0.583334 0.616649
Au 0.916667 0.583334 0.616649
Au 0.0833332 0.750001 0.616649
Au 0.416667 0.750001 0.616649
Au 0.75 0.750001 0.616649
Au 0.194444 0.750001 0.616649
Au 0.527778 0.750001 0.616649
Au 0.861111 0.750001 0.616649
Au 0.305555 0.750001 0.616649
Au 0.638889 0.750001 0.616649
Au 0.972222 0.750001 0.616649
Au 0.0277776 0.916668 0.616649
Au 0.361111 0.916668 0.616649
Au 0.694445 0.916668 0.616649
Au 0.138889 0.916668 0.616649
Au 0.472222 0.916668 0.616649
Au 0.805556 0.916668 0.616649
Au 0.25 0.916668 0.616649
Au 0.583333 0.916668 0.616649
Au 0.916667 0.916668 0.616649
Au 0.0277776 0.0277763 0.68413
Au 0.361111 0.0277763 0.68413
Au 0.694445 0.0277763 0.68413
Au 0.138889 0.0277763 0.68413
Au 0.472222 0.0277763 0.68413
Au 0.805556 0.0277763 0.68413
Au 0.25 0.0277763 0.68413
Au 0.583333 0.0277763 0.68413
Au 0.916667 0.0277763 0.68413
Au 0.0833332 0.194443 0.68413
Au 0.416667 0.194443 0.68413
Au 0.75 0.194443 0.68413
Au 0.194444 0.194443 0.68413
Au 0.527778 0.194443 0.68413
Au 0.861111 0.194443 0.68413
Au 0.305555 0.194443 0.68413
Au 0.638889 0.194443 0.68413
Au 0.972222 0.194443 0.68413
Au 0.0277776 0.361111 0.68413
Au 0.361111 0.361111 0.68413
Au 0.694445 0.361111 0.68413
Au 0.138889 0.361111 0.68413
Au 0.472222 0.361111 0.68413
Au 0.805556 0.361111 0.68413
Au 0.25 0.361111 0.68413
Au 0.583333 0.361111 0.68413
Au 0.916667 0.361111 0.68413
Au 0.0833332 0.527778 0.68413
Au 0.416667 0.527778 0.68413
Au 0.75 0.527778 0.68413
Au 0.194444 0.527778 0.68413
Au 0.527778 0.527778 0.68413
Au 0.861111 0.527778 0.68413
Au 0.305555 0.527778 0.68413
Au 0.638889 0.527778 0.68413
Au 0.972222 0.527778 0.68413
Au 0.0277776 0.694445 0.68413
Au 0.361111 0.694445 0.68413
Au 0.694445 0.694445 0.68413
Au 0.138889 0.694445 0.68413
Au 0.472222 0.694445 0.68413
Au 0.805556 0.694445 0.68413
Au 0.25 0.694445 0.68413
Au 0.583333 0.694445 0.68413
Au 0.916667 0.694445 0.68413
Au 0.0833332 0.861112 0.68413
Au 0.416667 0.861112 0.68413
Au 0.75 0.861112 0.68413
Au 0.194444 0.861112 0.68413
Au 0.527778 0.861112 0.68413
Au 0.861111 0.861112 0.68413
Au 0.305555 0.861112 0.68413
Au 0.638889 0.861112 0.68413
Au 0.972222 0.861112 0.68413
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  • $\begingroup$ +10. A detailed and hopefully very helpful example. Thanks for putting this together for the user! $\endgroup$ – Nike Dattani Jul 14 '20 at 18:18

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