Negetive Charging energies in SET

[Shan]

Hi,

I'm working on Single Electron Transistor (SET) using ATK. while performing the calculation of benzene SET i observed some charging energies (Ionization energy and Electron affinity) are negative. ionization energy can be defined as the cost of removing an electron from the molecule and Electron affinity is the energy gained through adding an additional electron.
 
But my doubt is what does the negative ionization potential and electron affinity indicate.

Please clarify my doubt if u r aware of it, its a long sanding doubt of mine.


Thank You advance and thankyou for reading this post.

[kstokbro]

If you question relates to a tutorial, please specify which page and line in the tutorial

[Shan]

This post is in reference to your paper "First-principles modelling of molecular single-electron transistors" where in page no.9 you have shown charging energies of benzene and C60, out of which some are negative.

Hope u can clarify my doubt.

Awaiting your kind reply.

[Shan]

Some one please clarify my doubt...

[Shan]

Here in page number-9 of the attached document, negative charging energies have been reported. please observe them, and clarify what they indicate.

[Anders Blom]

The electron affinity of molecules is a complicated function of their electronic structure. For instance the electron affinity for benzene is negative, as is that of naphthalene, while those of anthracene, phenanthrene and pyrene are positive. In silico experiments show that the electron affinity of hexacyanobenzene surpasses that of fullerene.

http://en.wikipedia.org/wiki/Electron_affinity

[Shan]

Thank you Anders Sir...