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Density functional theory (DFT) is a computational method for modeling multi-electron systems, such as atoms and molecules, using a quantum mechanical approach. Here we use DFT to investigate the relationship between electronic structure and charge transport in an organic compound known as 4,4'-bipyridine (BPD) when it is held between conducting metal leads to form a metal-molecule-metal (M--m--M) junction. It has been shown that when a very small voltage is applied across such a system BPD can act as a functional circuit element in that it allows a current to flow through the junction. The electronic behavior of BPD nanojunctions formed with gold (Au) electrodes has been widely investigated and is relatively well known; however, the conductance properties of BPD junctions formed with other metals have not been studied in detail. Therefore, the goal of this project is to determine the charge transport characteristics of BPD junctions when alternative metals, such as aluminum (Al), are used as leads. The dependence of the system conductance on electrode identity, as well as junction geometry is discussed.
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Stolt, Ingrid, "A Study of Charge Transport Properties of Single-Molecule Junctions using Density Functional Theory" (2015). Senior Projects Spring 2015. 347.