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.


Journal Details

This article was published in the following journal.

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


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