Electronic Properties of Nano and Molecular Quantum Devices

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In this thesis I will investigate the theoretical electronic and thermal properties of two different types of two-terminal molecular-scale junctions: one attached to gold electrodes and the other attached carbon graphene electrodes. The methods used in this work are based on density functional theory (DFT), implemented using the SIESTA code, and non- equilibrium Green’s function theory. The main results of this thesis are as follows:
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