QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: zhkg7120 on April 10, 2011, 11:30
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Dear all:
I have received a comments from referee of my manuscript. In the comments, I am confused by a comment as following:
4. (Orbital energy curves of Fig. 4)
I have two questions. Firstly, about many curves, orbitals energies are "not continuous" at the points V=0. This result seems incorrect and might be due to the degeneracy or avoided crossing of molecular orbital energies at V=0. The authors should show the continuous curves of orbital energies in this figure.
In this figure, I showed the energy shift of MPSH. I am not quite clear about the comment. Did they say something wrong with my calculation setting? If so, how can I change the setting to deal with this problem?
Thanks a lot!
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If the part chosen for the MPSH calculation is a molecule, a cluster, or an atomic chain, the orbital energies in the MPSH are discrete. For other cases (e.g., several atomic layers, or a nanowire), they may be continuous.
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Thanks a lot!
Maybe I did not describe clearly. I have calculated the MPSH levels versus bias. In my result, the MPSH of some molecules levels at 0 V seems deviated from others. Thus, the referee said it was not "continuous". I am not clear about the words "due to the degeneracy or avoided crossing of molecular orbital energies at V=0" in referees's comments.
If possible, can I e-mail to you on the details? I do not know how to post figures from my manuscript.
If the part chosen for the MPSH calculation is a molecule, a cluster, or an atomic chain, the orbital energies in the MPSH are discrete. For other cases (e.g., several atomic layers, or a nanowire), they may be continuous.
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BTW, only part of my molecules exhibit this phenomenon in the same calculation setting.
If the part chosen for the MPSH calculation is a molecule, a cluster, or an atomic chain, the orbital energies in the MPSH are discrete. For other cases (e.g., several atomic layers, or a nanowire), they may be continuous.