metal oxide supported metal clusters

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Sonny · #1 Post by **Sonny** » Wed Jun 30, 2010 2:41 am

Hello ;

I am trying to minimise a Pd4 tetrahedral cluster on an oxide layer.
I have frozen the underlayers and just relaxing the cluster and the oxide layer.
However the cluster is ripping apart into the vacuum
my Kpoints are 1 1 1 and i have plenty of vaccuum.
My bulk has been pre minimised but the Pd4 has not.

Does anybody have comments or suggestions please?

regards x) :?

<span class='smallblacktext'>[ Edited ]</span>

alex · #2 Post by **alex** » Wed Jun 30, 2010 6:45 am

My guess: You put your metal too close to the surface, hence forces into vacuum direction. Check for typical Pd-O bond distances, put your cluster there and restart. You may also check literature of Toulhoat and Sautet on that topic: Pd4/Al2O3 ...

Cheers,

alex

Sonny · #3 Post by **Sonny** » Thu Jul 01, 2010 10:09 pm

Great thanks again,
just a small adjustment was needed