Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response
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TSUKERBLAT, Boris S., PALII, Andrew, CLEMENTE-JUAN, Juan, CORONADO, Eugenio. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response. In: Journal of Chemical Physics, 2015, vol. 143, nr. 13, p. 0. ISSN 0021-9606. DOI: https://doi.org/10.1063/1.4932106
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Journal of Chemical Physics
Volumul 143, Numărul 13 / 2015 / ISSN 0021-9606 /ISSNe 1089-7690

Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response

DOI:https://doi.org/10.1063/1.4932106

Pag. 0-0

Tsukerblat Boris S.1, Palii Andrew2, Clemente-Juan Juan3, Coronado Eugenio3
 
1 Ben-Gurion University of the Negev,
2 Institute of Applied Physics, Academy of Sciences of Moldova,
3 Instituto de Ciencia Molecular, Universidad de Valencia
 
 
Disponibil în IBN: 26 mai 2023


Rezumat

Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(ii) + 2Ru(iii)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between the cells is considered and the influence of the vibronic coupling on the shape on the non-linear cell-cell response function is revealed.

Cuvinte-cheie
Cellular automata, cytology, Electron transitions, polarization, Quantum theory, Ruthenium compounds, Topology