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Hello Francesca,<br>
- From my experience, you would have to test them by using them to
compute basics properties such as lattice parameter, bulk, modulus,
etc. and that would help you make an informed decision on that.<br>
<br>
<br>
Kind Regards,<br>
<br>
Elliot.<br>
<br>
<br>
NB: Please do well to sign with your full name and affiliation<br>
<br>
On 10/27/2014 11:03 AM, francesca costanzo wrote:<br>
<span style="white-space: pre;">> Dear all,<br>
> I am studying the b-NiOOH surface doped with Co.<br>
> I was wondering which is the best electronic configuration to
be used in<br>
> the valence part of the UPS for Ni:<br>
> 4s1d9 or 4s2d8?<br>
> and in the case of Co:<br>
> 4s1d8 or 4s2d7?<br>
><br>
> Thank you in advance for your suggestions,<br>
> Best regards,<br>
> Francesca<br>
><br>
><br>
><br>
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<br>
<br>
- -- <br>
Elliot S. Menkah<br>
Research Student - Computational Chemistry/ Computational Material
Science<br>
Theoretical and Computational Chemistry<br>
Dept. of Chemistry<br>
Kwame Nkrumah UNiversity of Sci. and Tech.<br>
Kumasi<br>
Ghana<br>
<br>
Tel: +233 243-055-717<br>
<br>
Alt Email: <a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a><br>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a><br>
<br>
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