Visualising atomic orbitals in a unit cell (software for making figures?)

In summary, the conversation discusses the use of VESTA software for creating figures, specifically the difficulty in adding clover-leaf d or p orbitals. The individual is seeking recommendations for other software options and resources for obtaining coordinate files for similar structures.
  • #1
ApeXaviour
35
0
So I usually use VESTA to make my figures, and though the new version is able to do many mad things with calculated electron density isostructures and whatnot, I can't seem to just be able to throw in some clover-leaf d or p orbitals like what was done in the image below (from this paper on tetragonal VO2). Does anyone know what software he uses? I really just want to be able to reproduce something very similar.

Failing that, even if I could just produce some nice pictures of the orbital lobes on an xyz axis, I don't even need to be able to have the crystal structure around it. I can't find anything that seems to cater for this... even AVOGADRO doesn't look like it could do it easily.

dMxUv.jpg

Larger image

Any ideas :/ trawling through google has been thusfar fruitless
 
Physics news on Phys.org
  • #2
Interesting, don't know how it was done. I would guess rather then 3d software being used, perhaps a good 2d software is used and an ellipse is "morphed/turned/stretched" into some type of shape, then layered to look 3d. Do you know any good place to get .pdb or .cif type files of the coordinates for these type of structures?
 

1. What is a unit cell in atomic visualization?

A unit cell is the smallest repeating unit of a crystal lattice, which is a three-dimensional arrangement of atoms.

2. How can I visualize atomic orbitals in a unit cell?

There are several software programs available for visualizing atomic orbitals in a unit cell, such as VESTA, Avogadro, and CrystalMaker.

3. What types of figures can be created with software for visualizing atomic orbitals in a unit cell?

Using these software programs, you can create figures of atomic orbitals in a unit cell in various forms, such as ball-and-stick, space-filling, and wireframe models.

4. Can I customize the visualization of atomic orbitals in a unit cell?

Yes, most software programs allow for customization of colors, sizes, and styles of the atomic orbitals and unit cell.

5. Are there any free options for software to visualize atomic orbitals in a unit cell?

Yes, some of the software programs mentioned above offer free versions, and there may also be open-source options available.

Hot Threads

Recent Insights

Back
Top