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

近几十年来，计算机推动了巨大的科学和技术进步。计算能力的惊人进步源于晶体管等组件的小型化，使其成为更小、封装更密集的集成电路。目前的集成电路依赖于稳定和廉价的块状半导体的明确物理和化学性质，作为电子在复杂电路中移动的控制机制。我们正在迅速达到块状半导体材料的物理极限。集成电路持续改进的一个途径是用单个分子而不是大块材料来制造元件。向“分子计算”技术的成功转变将需要对分子性质和单个分子成分之间的相互联系进行精确的控制。这些发展项目所需的目标物业已相当完善，但我们设计和实施这些目标的能力仍然有限。这一建议利用光谱分析和计算分析的力量，在分子的电子结构和分子计算应用中开发所需的特定性质之间建立简单的关联。这项提议将涉及与分子计算相关的多个方面，包括：(1)使用卤键作为电子耦合和电子转移的有效媒介，(2)电荷转移在定义过渡金属量子比特(Qbit)效率方面的重要性，以及(3)设计中性无自旋过渡金属量子比特以提高性能。在这些领域中的每一个领域，将结合光谱和计算工具探索这些系统的基本性质，并将其与与经典和量子分子计算特别相关的性质联系起来。

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.