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<p>Start with fcc Pd unit cell.</p>
<p>x supercell (2x2x2, P, add vacuum (eg. 5 bohr, no repetition)
in all 3 directions.</p>
<p>This produces a 32 atom cluster.</p>
<p>Now edit the struct file and delete 18 atoms, all those which
have a x,y or z position of larger than 0.5.</p>
<p>Run nn and sgroup and accept the structures. It has 2
inequivalent atoms with 48 symmetry operations.</p>
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<div class="moz-cite-prefix">Am 24.05.2022 um 09:06 schrieb Algerian
Researcher:<br>
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<div>Hello wien users<br>
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I want to simulate the nanoparticle structure of Palladium
in fcc structure.<br>
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To model the smallest particle with cubic shape we use the
unit cell with 14 atoms as mentioned in the article. <br>
<br>
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<div>How to do that in wie2k <br>
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<a
href="https://www.researchgate.net/publication/224621006_AB_initio_calculation_for_magnetism_of_Pd_nanoparticles"
moz-do-not-send="true" class="moz-txt-link-freetext">https://www.researchgate.net/publication/224621006_AB_initio_calculation_for_magnetism_of_Pd_nanoparticles</a><br>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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