Molecular-based quantum cellular automata (m-QCA), as an extension of quantum-dot QCAs, offer a novel alternative in which binary information can be encoded in the molecular charge configuration of a cell and propagated via nearest-neighbor Coulombic cell-cell interactions. Appropriate functionality of m-QCAs involves a complex relationship between quantum mechanical effects, such as electron transfer processes within the molecular building blocks, and electrostatic interactions between cells. In the first part of this document, the influence of structural distortions in single m-QCA is addressed within a minimal model using an diabatic-to-adiabatic transformation. Thus, it is shown that even small changes of the classical square geometry between driver and target cells, such as those induced by distance variations or shape distortions, can make cells respond to interactions in a far less symmetric fashion, modifying and potentially impairing the expected computational behavior of the m-QCA. The model has been further extended to consider time-dependent external electric fields in which a special emphasis is given to the profiles in which this external parameter can interact with the associated molecular complex. The results of the model have been validated by a direct comparison with first-principle calculations allowing to conclude the plausibility to induce the intra-molecular charge transfer process in a controllable manner via the interaction with the external electric field. The influence played by the electric field profile in the response of the molecular complex is also investigated. The results suggests a major role played by this variable in terms of the time length in which the intra-molecular charge transfer can be observed. In the second part, first-principle theoretical calculations of the self-assembly properties and electronic structure of Ferrocene-functionalized complexes have been carried out. Hence, five different molecular complexes which offer a potential playground to realistic implement the m-QCA paradigm have been investigated. The main emphasis is given to study the interaction between localized charge-carrier molecular states and the delocalized surface states. The results of these calculations demonstrate the possibility to obtain real systems in which intra-molecular charge localization can be combined with self-assembly scaffolding and absorbed on either Highly oriented pyrolytic graphite (HOPG) or metallic-surfaces. Finally, the validation of these findings is carried out via comparison with accesible experimental results and opening the gate to plausible strategies where the paradigm can be implemented.

The following dissertation addresses the study of nano-magnetic devices configured to produce logic machines through magnetostatic coupling interactions. The ability for single domain magnets to reliably couple through magnetostatic interactions is essential to the proper functionality of Magnetic Cellular Automata (MCA) devices (p. 36). It was significant to explore how fabrication defects affected the coupling reliability of MCA architectures. Both ferromagnetic and anti-ferromagnetic coupling architectures were found to be robust to common fabrication defects. Experiments also verified the functionality of the previously reported MCA majority gate [1] and a novel implementation of a ferromagnetic MCA majority gate is reported. From these results, the study of clocking Magnetic Cellular Automata (MCA) interconnect architectures was investigated (p. 54). The wire architectures were saturated under distinct directions of an external magnetic field. The experimental results suggested ferromagnetic coupled wires were able to mitigate magnetic frustrations better than anti-ferromagnetic coupled wires. Simulations were also implemented supporting the experimental results. Ferromagnetic wires were found to operate more reliably and will likely be the primary interconnects for MCA. The first design and implementation of a coplanar cross wire system for MCA was constructed which consisted of orthogonal ferromagnetic coupled wires (p. 68). Simulations were implemented of a simple crossing wire junction to analyze micro-magnetic dynamics, data propagation, and associated energy states. Furthermore, two systems were physically realized; the first system consisted of two coplanar crossing wires and the second was a more complex system consisting of over 120 nano-magnetic cells. By demonstrating the combination of all the possible logic states of the first system and the low ground state achieved by the second system, the data suggested coplanar cross wire systems would indeed be a viable architecture in MCA technology. Finally, ongoing research of an unconventional method for image processing using nano-magnetic field-based computation is presented (p. 79). In magnetic field-based computing (MFC), nano-disks were mapped to low level segments of an image, and the magnetostatic coupling of magnetic dipole moments was directly related to the saliency of a low level segment for grouping. A proof of concept model for two MFC systems was implemented. Details such as the importance of fabricating circular nano-magnetic cells to mitigate shape anisotropy, experimental coupling analysis via Magnetic Force Microscopy, and current results from a complex MFC system is outlined.

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Molecular-based quantum cellular automata (m-QCA), as an extension of quantum-dot QCAs, offer a novel alternative in which binary information can be encoded in the molecular charge configuration of a cell and propagated via nearest-neighbor Coulombic cell-cell interactions. Appropriate functionality of m-QCAs involves a complex relationship between quantum mechanical effects, such as electron transfer processes within the molecular building blocks, and electrostatic interactions between cells. In the first part of this document, the influence of structural distortions in single m-QCA is addressed within a minimal model using an diabatic-to-adiabatic transformation. Thus, it is shown that even small changes of the classical square geometry between driver and target cells, such as those induced by distance variations or shape distortions, can make cells respond to interactions in a far less symmetric fashion, modifying and potentially impairing the expected computational behavior of the m-QCA. The model has been further extended to consider time-dependent external electric fields in which a special emphasis is given to the profiles in which this external parameter can interact with the associated molecular complex. The results of the model have been validated by a direct comparison with first-principle calculations allowing to conclude the plausibility to induce the intra-molecular charge transfer process in a controllable manner via the interaction with the external electric field. The influence played by the electric field profile in the response of the molecular complex is also investigated. The results suggests a major role played by this variable in terms of the time length in which the intra-molecular charge transfer can be observed. In the second part, first-principle theoretical calculations of the self-assembly properties and electronic structure of Ferrocene-functionalized complexes have been carried out. Hence, five different molecular complexes which offer a potential playground to realistic implement the m-QCA paradigm have been investigated. The main emphasis is given to study the interaction between localized charge-carrier molecular states and the delocalized surface states. The results of these calculations demonstrate the possibility to obtain real systems in which intra-molecular charge localization can be combined with self-assembly scaffolding and absorbed on either Highly oriented pyrolytic graphite (HOPG) or metallic-surfaces. Finally, the validation of these findings is carried out via comparison with accesible experimental results and opening the gate to plausible strategies where the paradigm can be implemented.

Molecular-based quantum cellular automata (m-QCA), as an extension of quantum-dot QCAs, offer a novel alternative in which binary information can be encoded in the molecular charge configuration of a cell and propagated via nearest-neighbor Coulombic cell–cell interactions. Appropriate functionality of m-QCAs involves a complex relationship between quantum mechanical effects, such as electron transfer processes within the molecular building blocks, and electrostatic interactions between cells. The influence of structural distortions of single m-QCA are addressed in this paper within a minimal model using an diabatic-to-adiabatic transformation. We show that even small changes of the classical square geometry between driver and target cells, such as those induced by distance variations or shape distortions, can make cells respond to interactions in a far less symmetric fashion, modifying and potentially impairing the expected computational behavior of the m-QCA.