Messages

1

General Questions and Answers / Re: A question from referee on the orbital energy shift

« on: April 11, 2011, 16:03 »

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.

2

General Questions and Answers / Re: A question from referee on the orbital energy shift

« on: April 11, 2011, 16:00 »

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.

3

General Questions and Answers / A question from referee on the orbital energy shift

« on: April 10, 2011, 11:30 »

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!

4

General Questions and Answers / What is the physical meaning of electrostatic difference potential?

« on: November 21, 2010, 17:52 »

I have a question on the physical meaning of electrostatic difference potential.

I found other expression like electrostatic potential difference or electrostatic potential drop. Do they have the same meaning?

BTW, what is the relationship between electrostatic difference potential and rectification performance?

As far as I can see, the electrostatic potential will linear drop without no rectification, and electrostatic difference potential  is constant. However, on the interface, the electrostatic potential will change nonlinearly, and electrostatic difference potential will also change significantly. Moreover, the region with high electrostatic difference potential value actually play a important role in rectification performance, such as molecular diode.

Thanks!