Lattice surface structure

[Para_13]

I'm trying to create double bonds at the surface of the diamond lattice provided in the crystal cupboard. I thought it might be possible to drag and drop the template given in the crystal cupboard into the Molecular Builder but this is not the case. Is there any to do this?

[zh]

The bulk configuration cannot be manipulated by the "Molecular builder". The "Molecular builder" can manipulate a molecule configuration or  a sample imported from a xyz format file.

You can export the Cartesian coordinates of atoms of the surface cleaved from a bulk lattice and then manually write them into a file with XYZ format. After that, import this xyz file and use the "Molecular Builder" to create the double bonds.

[Para_13]

Thanks, for the help

Also, is there a way to get this configuration with the double bonds at the surface from "Molecular Builder" to "Bulk Builder"?

[zh]

No. Once the atomic coordinates are obtained, one can manually build the bulk configuration with the original lattice constants.

[Para_13]

Basically, I'm attempting to create a diamond bulk with the free carbon at the surface, double bonded to each other to create dimer rows and from that, calculate the work function. Is there no way to do this?

[zh]

Using VNL2008.10, I created a sample for the reconstructed C(001)(2x1) surface with a dimer in each topmost layer. The dimer was built by manually shifting atoms in the topmost layers.

[Para_13]

Thanks. I think the dimer rows along the surface are only single bonded though. I have attached a lattice that I was hoping to use, but I am not sure how to create double bonds across the surface atoms. Is that possible?

       C======C
      /              \
    C                 C

[zh]

The so-called "single-bond" or "double-bond" are conceptual in chemistry, rather than the atomic coordination. For example, the N2 molecule is understood in chemistry to have triple bonds. The triple bonds in a N2 molecule do not mean that each N atom should be three-atom-coordinated.

[Para_13]

Can you please elaborate on "manually shifting atoms"? I can shift them in "Bulk Builder" but that doesn't create a bond across the top layer. Is this achieved somewhere else?

[zh]

export the configuration into a script file, and then edit and adjust the atomic coordinates (x and y components) of the topmost layers.