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

实现分子计算：设计和研究分子结和量子位的新方法

• 批准号: RGPIN-2021-02487
• 负责人: Kennepohl, Pierre
• 金额: $ 1.75万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=742007
• 关键词: Enabling; Molecular; Computing; New; approaches

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.

近几十年来，计算机推动了科学技术的巨大进步。计算能力取得了惊人的进步，这是由于晶体管等组件小型化为更小、更密集的集成电路而带来的。当前的集成电路依赖于稳定且廉价的块状半导体的明确的物理和化学特性作为电子通过复杂电路运动的控制机制。我们正在迅速达到体半导体材料的物理极限。持续改进集成电路的一种途径是用单个分子而不是块状材料构建组件。向“分子计算”技术的成功转变将需要对分子特性和各个分子组件之间的互连进行精确控制。此类开发所需的目标属性已经相当完善，但我们设计和实施此类目标的能力仍然有限。该提案利用光谱和计算分析的力量来开发分子电子结构与分子计算应用中开发所需的特定属性之间的简单关联。该提案将解决与分子计算相关的多个方面，包括：（1）使用卤素键作为组件之间电子耦合和电子转移的有效介体，（2）电荷转移在定义过渡金属量子位（量子位）效率中的重要性，以及（3）设计中性无自旋过渡金属量子位以提高性能。在这些领域中的每一个领域，将使用光谱和计算工具的组合来探索这些系统的基本属性，并将其与与经典和量子分子计算特定相关的属性相关联。