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Vibrational Study of a Molecular Device Using Molecular Dynamics Simulations

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Abstract:

A Potential scenario for the implementation of molecular electronic systems is introduced by applying digital signal processing techniques to results from classical molecular dynamics simulations of a molecular system interconnected by nanosize gold clusters. Under this new scenario, signals can be introduced, processed, and read through interactions with the internal vibrational modes of the small molecular unit. We use modulation operations intrinsically inherent to any molecular system as a concept proof. As an example of this type of analysis, we focus on the individual oscillations between C—H and C—C bonds and cluster–cluster displacements.

Keywords: DIGITAL SIGNAL PROCESSING; FORCE FIELDS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR ELECTRONICS (MOLETRONICS); NANOTECHNOLOGY

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2005.044

Publication date: 2005-03-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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