Hello, all.
I've built a device which attached here. When I tried to analyze its mulliken population of Al atoms and C atoms, it was found that Al atoms lost some amount (1.59) of electrons to C atoms (-1.678) which could not be right. I know that the mulliken population given here is a numerical result of the calculation, however, the electron transfer from Al to C is still not reasonable here. So, what might the problem be in my device? Thank you very much.
Jenny
