Dear All, Please help reconcile this. I run PDOS calculations with 4d (Pd) dimers arranged on the surface of graphene. a. The L?wdin charges for perpendicular dimer on Hexagonal site: top atom total charge=10.0581, d=9.3310 lower atom total charge=9.7631, d=9.2231 b. The L?wdin charges for parallel dimer on Hexagonal site: top atom total charge=0.0613, d=0.0568 lower atom total charge=0.0623, d=0.0571 The valence is 4d95s1? in the pseudopotential (pbe.rrkjus). My question here is that, why is it that the representation lowdin charges is different in the two configurations? or does the parallel configuration directly represent the charge transfer. Thank you in anticipation of your kind response.
Yusuf Zuntu Postgraduate student University Putra Malaysia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130130/a77518c6/attachment-0001.html
