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General Questions and Answers / leakage current of Au-BDT-Au junction
« on: July 14, 2016, 16:14 »
I wish to calculate leakage current of Au-BDT-Au junction without bridging BDT molecule. Can I do this?
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General Questions and Answers / Leakage current in molecular junctions
« on: July 14, 2016, 16:10 »
I wish to calculate leakage current of Au-BDT-Au junction by omitting BDT molecule. Can I do this?
3
General Questions and Answers / orbital overlap coefficient
« on: June 23, 2016, 19:24 »
| 26 Au 11.061 1.247 | 0.248 0.251 0.248 0.251 0.248 |
| | s |
| 0.025 | 0.025 |
| | xy zy zz-rr zx xx-yy |
| 8.252 | 1.640 1.670 1.632 1.665 1.646 |
| | s |
| 0.947 | 0.947 |
| | y z x |
| 0.591 | 0.226 0.129 0.236 |
| | --------------------------------------------------- |
| | s |
| 27 S 5.727 0.008 | 0.008 |
| | y z x |
| 0.217 | 0.088 0.016 0.112 |
| | s |
| 1.372 | 1.372 |
| | y z x |
| 3.399 | 1.136 1.010 1.252 |
| | xy zy zz-rr zx xx-yy |
| 0.731 | 0.026 0.290 0.135 0.254 0.027
This is mulliken population report of Au-S bond of a molecular junction, can I compute orbital overlap coefficient from this?
| | s |
| 0.025 | 0.025 |
| | xy zy zz-rr zx xx-yy |
| 8.252 | 1.640 1.670 1.632 1.665 1.646 |
| | s |
| 0.947 | 0.947 |
| | y z x |
| 0.591 | 0.226 0.129 0.236 |
| | --------------------------------------------------- |
| | s |
| 27 S 5.727 0.008 | 0.008 |
| | y z x |
| 0.217 | 0.088 0.016 0.112 |
| | s |
| 1.372 | 1.372 |
| | y z x |
| 3.399 | 1.136 1.010 1.252 |
| | xy zy zz-rr zx xx-yy |
| 0.731 | 0.026 0.290 0.135 0.254 0.027
This is mulliken population report of Au-S bond of a molecular junction, can I compute orbital overlap coefficient from this?
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General Questions and Answers / Re: COUPLING PARAMETER
« on: June 23, 2016, 17:56 »
Thanks for the reply. Isnt there any direct method to compute the parameter?
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General Questions and Answers / Re: COUPLING PARAMETER
« on: June 20, 2016, 09:15 »
Ʃ (E) = Ґ g (E) Ґ
where Ґ is a matrix that relates the coupling between the extended molecule and the atoms in the contacts and g is the green's function. This Ґ matrix can give us a finite coupling parameter of a two probe model under study (molecular junction).
Eg. I am working on aromatic molecular junctions, in certain cases, to define the coupling strength of aromatic molecule with its electrodes, we can compare the conductance with its corresponding coupling parameter as described by above equation. Higher the coupling parameter, more is the conductance
where Ґ is a matrix that relates the coupling between the extended molecule and the atoms in the contacts and g is the green's function. This Ґ matrix can give us a finite coupling parameter of a two probe model under study (molecular junction).
Eg. I am working on aromatic molecular junctions, in certain cases, to define the coupling strength of aromatic molecule with its electrodes, we can compare the conductance with its corresponding coupling parameter as described by above equation. Higher the coupling parameter, more is the conductance
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General Questions and Answers / Re: COUPLING PARAMETER
« on: June 20, 2016, 08:42 »
How the coupling parameter between molecule and leads in a molecular junction can be computed using DFT-GGA approach? Kindly answer.
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General Questions and Answers / COUPLING PARAMETER
« on: June 17, 2016, 17:51 »
I am working on molecular junctions and I wish to compute the coupling parameter of the same. How can it be done?
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