6
$\begingroup$

I want to build unit cells for Pd surface oxide models, but I am not sure how to begin as I am new to using VESTA. On Pd(100), the most stable surface oxide structure is √5x√5 R27o. On Pd(111), the most stable structure involves a √6x√7 arrangement of O atoms with a Pd4O5 stoichiometry. Does anyone have any suggestions for the best way to model such structures? Thank you!

$\endgroup$
2
  • 1
    $\begingroup$ Have you checked this YouTube channel: youtube.com/channel/UCmOHJtv6B2IFqzGpJakANeg He has several playlists (VESTA- Nanostructures, Bulk Crystals, Heterostructures, Slab Models, and VESTA bigginer tutorials). Actually he masters VESTA and he may even do videos on request. $\endgroup$
    – Sha
    Jun 25 at 14:06
  • $\begingroup$ Yeah I have! Still a little confused about it though. $\endgroup$ Jun 25 at 17:11

2 Answers 2

1
$\begingroup$

Using ASE you can do this simply. Take a look this link: https://wiki.fysik.dtu.dk/ase/ase/build/surface.html?highlight=surfa Here you can build common surfaces as well as root surfaces.

$\endgroup$
1
  • $\begingroup$ Could you expand on this a bit more, summarizing the link and/or adding an example code snippet? As is, this post comes across as more of a comment than an answer. $\endgroup$
    – Tyberius
    Jul 28 at 21:07
0
$\begingroup$

This doesn't exactly answer your question but I'd recommend using one of the following Python modules instead of VESTA for surface creation: PyMatGen or ASE.

$\endgroup$
1
  • 1
    $\begingroup$ At the moment, this looks more like a comment than an answer. If you could expand to explain how one might address OPs problem in either of these programs, I think that would make for a better answer. $\endgroup$
    – Tyberius
    Jul 1 at 2:43

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.