Titlebook: Architecture and Design of Molecule Logic Gates and Atom Circuits; Proceedings of the 2 Nicolas Lorente,Christian Joachim Conference procee

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Switching Mechanisms for Single-Molecule Logic Gatesthin a single molecule requires using external inputs to modify one or more of the intrinsic properties of the molecule, such as its geometrical conformation, electronic structure, or spin configuration. In this chapter, we will discuss the variety of different physical mechanisms which have been pr

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PTM Radicals for Molecular-Based Electronic Devicesas platforms for the fabrication of molecular electronic devices. It is demonstrated that the intrinsic electrical, optical, and magnetic properties of these molecules can be used to prepare highly robust molecular switches.

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Vibrational Heating in Single-Molecule Switchesa minimal model which describes the barrier crossing problem by multiple excitations of vibrations of the molecular junction and by taking into account the molecule specific nonconstant density of states, we are able to describe the complex, non-monotonic behavior of the switching process.

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First-Principles Simulations of Electronic Transport in Dangling-Bond Wiresctrodes under an applied bias. In this chapter, we show how electronic structure calculations based on the density functional theory (DFT), followed by the use of nonequilibrium Green’s functions (NEGF), allow one to simulate the electronic transport in various systems. This method is apply to the p