-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hello Francesca, - 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.
Kind Regards, Elliot. NB: Please do well to sign with your full name and affiliation On 10/27/2014 11:03 AM, francesca costanzo wrote: > Dear all, > I am studying the b-NiOOH surface doped with Co. > I was wondering which is the best electronic configuration to be used in > the valence part of the UPS for Ni: > 4s1d9 or 4s2d8? > and in the case of Co: > 4s1d8 or 4s2d7? > > Thank you in advance for your suggestions, > Best regards, > Francesca > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum - -- Elliot S. Menkah Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah UNiversity of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: [email protected] [email protected] -----BEGIN PGP SIGNATURE----- Version: GnuPG v1 iQIcBAEBAgAGBQJUTjGeAAoJEDhDF+z6Bg0CWdoQAJIAwSKBzOWyQuTc5TGFVY8v inQ6Ms5Di3mpJUqw7UO8gRbmwkr4OrshJT9WJcplUmVtIK/S0kDzSTsf1jDlJR1F kubxdTBxjN0n973/fo5szlb9fHP5pZwl4uMzh2VRv1uCTCcstSDrcGbCw+1mhnbI r4ZcfIlX/fQC8gYmXfrPPZ3zrzsw6gptIziD2iDFHMcrIbaJQ2+1G7w8QGWFijuv sbFLnIlDfdmSo7qdP2cBfvS64dWrJwOshBJ35dujW/P68L2MLIr3x1tUllB7mojH lx2rKM40d7PQaOQdJryzqnnGFmQE2UDAv3lyapNpvdCQviz1wALpnWtJOAt7ueKP f7VHFEcrHrvwp222k2cpH8jl0Ny8Omr+E6JPqlrGVkRi4xE0hxCw3DsCot512qCx fLze/DPkyP23EdlYr+b2bXca6JbpNZTTLPAQEVlgOYpAHZ40PKqeBuLfo+FXKRX6 Q6Ua5i9DK//Zy/jWDDuL+qopd02+LkG3tFU+73mzFyVtwMjhptCMUPum9cKxwjFo Kw0KHaeLWPKg6tjXH/zKQNxLv69KhW2FXZRP9eks1ICsUYo2PiMIZV0Vjjpsq2d9 3Fp4BAAGHpQLWuzlpGaaQtavBE7onynGVJsbr0mJYyOJjjfvtukgY0p5EHmykIHu 8jqJ6oCabHrdyTO/nLo9 =ZfgD -----END PGP SIGNATURE-----
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
