Author Topic: Which is better for calculating MPSH ....?  (Read 4629 times)

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Offline sayedmesa

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Which is better for calculating MPSH ....?
« on: November 16, 2010, 14:16 »
Dear Quantumwise community:

I would like to calculate MPSH for two probe system. Which give better description: choosing only the atoms of molecule or the whole central region as projected atoms (molecule + surface gold atoms)?

Regards,
Sayed M

Offline sayedmesa

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Re: Which is better for calculating MPSH ....?
« Reply #1 on: November 16, 2010, 23:56 »
Another question related:  I saw in the beginning of the output the index of atoms start from zero If the projected atoms were only all molecule's atoms, should the projected atoms include one atom before and one atom after the atomic list of molecule's atoms. For example: Suppose if you have a molecule of 10 atoms in between two electrodes: The index start from zero to 54, and the included list of molecule's atoms start from 18 to 27. Therefore the projected atoms will be 18,19,20,21,22,23,24,25,26,27 or 17,18,19,20,21,22,23,24,25,26,27,28?

Thanks in advance;
Sayed

Offline zh

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Re: Which is better for calculating MPSH ....?
« Reply #2 on: November 17, 2010, 09:21 »
Dear Quantumwise community:

I would like to calculate MPSH for two probe system. Which give better description: choosing only the atoms of molecule or the whole central region as projected atoms (molecule + surface gold atoms)?

Regards,
Sayed M

Only the atoms of molecule.

Offline zh

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Re: Which is better for calculating MPSH ....?
« Reply #3 on: November 17, 2010, 09:28 »
Another question related:  I saw in the beginning of the output the index of atoms start from zero If the projected atoms were only all molecule's atoms, should the projected atoms include one atom before and one atom after the atomic list of molecule's atoms. For example: Suppose if you have a molecule of 10 atoms in between two electrodes: The index start from zero to 54, and the included list of molecule's atoms start from 18 to 27. Therefore the projected atoms will be 18,19,20,21,22,23,24,25,26,27 or 17,18,19,20,21,22,23,24,25,26,27,28?

Thanks in advance;
Sayed
The projected atoms will be 18,19,20,21,22,23,24,25,26,27.