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Re^4: Very weird HOMO-LUMO values for Silicon nanoclusters..(SOLVED)

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
I agree with you completely. I have tried saturating and it worked too. The GAP comes around 4.7 eV for Si20 hydrogen saturated. Thanks for the help.

Regards,

On Sat Apr 19 '14 1:02am, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar

>When one does not properly saturate free valences of atoms
>at the boundary regions then one creates (esp. applying closed shell
>calculations) atoms having unusual valence states. These "improper"
>atoms may distort computed properties of a cluster esp. such as
>HOMO-LUMO gap.

>Kind regards,
>Alex Granovsky
>
>
>
>>To Alex Sir::
>>Sir, no hydrogen termination was done. Mult = 1 was used. I too feel that it could be due to NO hydrogen termination. But need proper understanding of it. If this is the reason, then will NOT terminating with hydrogens, create problems everytime? Please discuss this Sir.

>>Regards,
>


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