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QuantumATK => General Questions and Answers => Topic started by: Nour on April 10, 2016, 19:52

Title: How to build (AlN)12 nanocluster
Post by: Nour on April 10, 2016, 19:52

Dear All,
I have just started using QuantumWise, I have searched for topics about the construction of nanoclusters and found one with an answer that I couldn't understand, , I would appreciate please if one could tell me how to build a nanocluster, (AlN)12 for instance.
Many thanks in advance.
Nour.

Title: Re: How to build (AlN)12 nanocluster
Post by: Ulrik G. Vej-Hansen on April 11, 2016, 09:20

Dear Nour

Please also link to the answer you did not understand. It will help us to understand exactly what you are looking for.

Title: Re: How to build (AlN)12 nanocluster
Post by: Nour on April 11, 2016, 12:48

Dear Ulrik,
Thank you very much, please find below the link to the answer that I couldn't understand.
Regards.
Nour

http://quantumwise.com/forum/index.php?topic=3940.msg17990#msg17990

Title: Re: How to build (AlN)12 nanocluster
Post by: Ulrik G. Vej-Hansen on April 11, 2016, 14:50

Thanks for linking to the answer you mentioned. That answer deals with a specific nanocluster structure - are you looking to model the same cluster structure, or are you looking for something else?

Title: Re: How to build (AlN)12 nanocluster
Post by: Nour on April 11, 2016, 16:23

Dear Ulrik,
Thank you very much for your prompt answer,  I would like to construct a fullerene-like nanocages, I am only practicing, I wanted to reproduce the Al12N12 nanocluster found in the the paper below, many thanks.

rms.scu.ac.ir/Files/Articles/Journals/25203_201411515309_.pdf

Regards
Nour

Title: Re: How to build (AlN)12 nanocluster
Post by: Ulrik G. Vej-Hansen on April 12, 2016, 10:13

Dear Nour

The structure in the paper is only fullerene-like, so it is unfortunately not available in our internal database. So you have several options:

1. You can ask the authors to provide you with a file, e.g. .xyz or .cif, which you can open with VNL and go from there.

2. You can search for the structure in databases you might have access to, and get a file from there, which you can open in VNL.

3. You can use a 24-atom fullerene from the VNL database and change the elements to fit your system, and then see if the  results are consistent with your expectations.

Title: Re: How to build (AlN)12 nanocluster
Post by: Nour on April 12, 2016, 12:14

Dear Ulrik,
Thank you very much for your nice and clear explanation, that helps me a lot.

Kind regards
Nour.