Enabling Molecular Computing: New approaches to the design and investigation of molecular junctions and quantum bits

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Computers have driven massive scientific and technological advancement in recent decades. Stunning advances in computing power have resulted from the miniaturization of components such as transistors into ever smaller and densely packed integrated circuits. Current integrated circuits rely on the well-defined physical and chemical properties of stable and cheap bulk semiconductors as control mechanisms for electron movement through complex circuitry. We are rapidly reaching the physical limitations of bulk semiconductor materials. One avenue for continued improvement of integrated circuits is to build components from individual molecules rather than bulk materials. A successful shift towards "molecular computing" technologies will require exquisite control of molecular properties and the interconnections between individual molecular components. The requisite target properties for such developments are reasonably well established but our ability to design and implement such targets is still limited. This proposal leverages the power of spectroscopic and computational analysis to develop simple correlations between the electronic structure of molecules and the specific properties required for exploitation in molecular computing applications. This proposal will address multiple aspects relating to molecular computing including: (1) the use of halogen bonds as efficient mediators for electronic coupling and electron transfer between components, (2) the importance of charge transfer in defining the efficiency of transition metal quantum bits (Qubits), and (3) the design of neutral spin-free transition metal Qubits to improve performance. In each of these areas, the fundamental properties of these systems will be explored using a combination of spectroscopic and computational tools and correlated with properties of specific relevance to classical and quantum molecular computing.