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Exploring the write-in process in molecular Quantum Cellular Automata: A combined modeling and first-principle approach.

08:00 EDT 13th June 2019 | BioPortfolio

Summary of "Exploring the write-in process in molecular Quantum Cellular Automata: A combined modeling and first-principle approach."

The Molecular Quantum Cellular Automata paradigm (m-QCA) offers
 a promising alternative framework to current CMOS implementations. A crucial
 aspect for implementing this technology concerns the construction of a device which
 effectively controls intramolecular charge-transfer processes. Tentative experimental
 implementations have been developed in which a voltage drop is created generating the
 forces that drive a molecule into a logic state. However, important factors such as the
 electric field profile, its possible time-dependency and the influence of temperature in
 the overall success of charge-transfer are relevant issues to be considered in the design of
 a reliable device. In this work, we theoretically study the role played by these processes
 in the overall intramolecular charge-transfer process. We have used a Landau-Zener
 (LZ) model, where different time-dependent electric field profiles have been simulated.
 The results have been further corroborated employing density functional tight-binding
 method. The role played by the nuclear motions in the electron-transfer process has
 been investigated beyond the Born-Oppenheimer approximation by computing the
 effect of the external electric field in the behavior of the potential energy surface.
 Hence, we demonstrate that the intramolecular charge-transfer process is a direct
 consequence of the coherent LZ nonadiabatic tunneling and the hybridization of the
 diabatic vibronic states which effectively reduces the trapping of the itinerant electron
 at the Donor group.

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Journal Details

This article was published in the following journal.

Name: Journal of physics. Condensed matter : an Institute of Physics journal
ISSN: 1361-648X
Pages:

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