Subject: The validaty of terminating metal-oxide cluster with hydrogen

From: "Zhenhua Li" <[email-masked]>
Date: Thu, 22 Feb 2001 20:33:24 +0800

Dear listers,
I have a doubt about modelling metal oxides with cluster models. Steps to do a calculation are to cut a cluster out of the real surface, and terminate the broken bonds with (mostly) hydrogen atoms, then do optimization etc. Generally, the terminating XH bonds are fixed during calculation. This rises two questions:
1) How large is the effect of terminating atoms vs. no terminating atoms?
2) Will the selection of bond length of the terminating bonds greatly affect the results?

Any literatures or comments?

Li Zhenhua