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Theoretical Foundation

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Energy Level Alignment and Electron Transport Through Metal/Organic Contacts

Part of the book series: Springer Theses ((Springer Theses))

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Abstract

Ab initio calculation of the electronic structure of molecules and solids have became one of the most important tools in solid state physics. These methods allow us to predict some properties (crystal structure, density, molecular geometry, adsorption and cohesive energies, among others) of condensed matter systems without need of any empirical parameters. By this way we can understand and calculate some properties of the systems that are very difficult or even impossible to measure experimentally. We can also gain insight in the origin of some effects that cannot be explained only with experimental data (such as conductance quantization in nanowires, or the origin of the dipole at metal/organic junctions). However, the price to pay is that a lot of computational effort is needed, compared with empirical or semi-empirical models. In order to reduce the computational time, a lot of approximations have been done in order to get the best accuracy/resources ratio. This chapter will guide through the state-of-the-art ab initio techniques necessary (some of them developed during this work) to successfully simulate the systems that have been studied during this thesis.

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Notes

  1. 1.

    An excellent introduction of this theory, with some practical examples can be found in [5], Chap. XI.

  2. 2.

    See, for example, [56], Sect. 4.7

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    Enrique Abad

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Abad, E. (2013). Theoretical Foundation. In: Energy Level Alignment and Electron Transport Through Metal/Organic Contacts. Springer Theses. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-30907-6_2

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