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Re: Very weird HOMO-LUMO values for Silicon nanoclusters..


Dear Siddheshwar,
who told you about 5 ev gap for Si20? Do you have any references on that?
Bulk Si has a gap 1.1 ev...

On Wed Apr 16 '14 10:49am, Siddheshwar Chopra wrote
>Dear All,
>I am getting very weird HOMO-LUMO values of Si20 and Si24 nanoclusters, 0.32 and 1.44 eV. I checked them many times. The calculations were run for B3LYP level and using 6-31G basis sets, using UNIQUE coords. Both of these have optimized well. Could anyone help? Si20 should to my knowledge have nearly 5 eV gap which must decrease as cluster size increases.


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