Electronic Structure of Quantum Dots
Quantum dots are molecules on the order of 1-100 nanometers
which have different properties than molecules of larger
sizes due to quantum effects. Quantum dots are of interest
to the scientific community because of their possible applications.
There are many ways to tune quantum dots for a particular
application; however, it is still an art. Therefore I am
looking into what properties effect how quantum dots work.
The quantum dots that I have chosen to study are (Me 4N)
2[( m-EPh) 6(CdBr) 4] and [Cd 10E 4(EPh) 12(PPh 3) 4] (E
= S, Se). These molecules are a good starting point since
we have x-ray structural data and they are well characterized.
I am developing a computational protocol using Gaussian 03
along with a hybrid basis set of 6-31g* and pseudopotentials.
My goal is to use electronic structure methods to probe the
effects capping agents have and the electronic properties
of quantum dots.
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