A unified model for transition-metal mediated electron transport

过渡金属介导的电子传输的统一模型

• 批准号: EP/K021435/1
• 负责人: John McGrady
• 金额: $ 43.02万
• 依托单位: University of Oxford
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2013
• 资助国家: 英国
• 起止时间: 2013 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FK021435%2F1
• 关键词: unified; model; transition; metal; mediated

The 2011 update to the International Technology Roadmap for Semiconductors (ITRS) sets out the need for fundamentally new technologies to replace existing silicon-based device components. Only if this can be achieved will the cost/function ratio of computer components continue to decrease at the rate to which we have become accustomed over the past 30 years (~25-29% per annum, according to the 2011 ITRS). One attractive solution is to develop molecular-scale analogues of key components such as wires, diodes and transistors. The incorporation of such components into realistic devices will face many challenges, not least those related to the manufacture of stable nanoscale arrays with precise and reproducible orientations. Nevertheless, the replacement of the field effect transistor is viewed as 'inevitable' in the most recent ITRS report, albeit probably not within the 15-year horizon that is its remit. The immediate future is devoted to an exploratory phase where alternative technologies, including molecular electronics, can be assessed. The key challenge for the chemistry and physics communities is to understand the phenomena that control current flow through molecules. Only then can we turn to the engineering issues associated with manufacture. This proposal aims to address a simple yet fundamental question: how do electrons flow through aggregates of transition metal ions? The 'rules' for quantum transport in organic structures are relatively well established and provide direction to the ongoing synthetic effort. In contrast, a similar set of underpinning principles for transition metal-based transport is conspicuously absent. This is surprising given the obvious, if perhaps superficial, resemblance between macroscopic wires and chains of metal atoms that has driven a concerted synthetic effort over the past decade. A glance at the periodic table shows that metal-metal bonds are intrinsically far more diverse and flexible than their carbon-carbon counterparts. Moreover, the wealth of synthetic opportunity offered by coordination and supramolecular chemistry makes it highly unlikely that inorganic structures will not play at least some part in the long-term future of molecular electronics. The major objective of this work is to provide the road-map needed to link the coordination chemistry and physics communities that are central to progress in the field.

2011年更新的国际半导体技术路线图（ITRS）提出了从根本上取代现有硅基器件组件的新技术的需求。只有实现这一点，计算机组件的成本/功能比才能继续以过去30年来我们已经习惯的速度下降（根据2011年ITRS，每年约25-29%）。一个有吸引力的解决方案是开发关键部件的分子尺度类似物，如电线、二极管和晶体管。将这些元件整合到实际设备中将面临许多挑战，尤其是与制造具有精确和可复制方向的稳定纳米级阵列有关的挑战。尽管如此，在最近的ITRS报告中，场效应晶体管的替代被认为是“不可避免的”，尽管可能不在其职权范围内的15年范围内。不久的将来将进入探索阶段，包括分子电子学在内的替代技术将被评估。化学和物理学界面临的主要挑战是理解控制电流通过分子的现象。只有这样，我们才能转向与制造相关的工程问题。这个提议旨在解决一个简单而基本的问题：电子是如何流过过渡金属离子的聚集体的？有机结构中量子输运的“规则”相对较好地建立起来，并为正在进行的合成工作提供了方向。相比之下，以过渡金属为基础的运输明显缺乏类似的基本原则。考虑到宏观金属线和金属原子链之间明显（如果可能是表面上的）相似之处，这是令人惊讶的。在过去的十年里，金属原子链推动了协同合成的努力。看一眼元素周期表就会发现，金属-金属键本质上比碳-碳键更加多样和灵活。此外，配位和超分子化学提供了丰富的合成机会，这使得无机结构在分子电子学的长远未来中不太可能不发挥至少一些作用。这项工作的主要目标是提供连接协调化学和物理社区所需的路线图，这些社区对该领域的进展至关重要。

项目成果

Low-symmetry distortions in Extended Metal Atom Chains (EMACs): Origins and consequences for electron transport

• DOI: 10.1016/j.ccr.2012.05.025
• 发表时间: 2013
• 期刊: Coordination Chemistry Reviews
• 影响因子: 20.6
• 作者: V. Georgiev;P. Mohan;Daniel DeBrincat;J. McGrady

Can heterometallic 1-dimensional chains support current rectification?

• DOI: 10.1039/c3cc45063e
• 发表时间: 2013-09
• 期刊: Chemical communications
• 影响因子: 4.9
• 作者: Daniel DeBrincat;Oliver Keers;J. McGrady

Structure and bonding in trimetallic arrays containing a Cr-Cr quadruple bond: A challenge to density functional theory

• DOI: 10.1016/j.ica.2014.08.061
• 发表时间: 2015-01-01
• 期刊: INORGANICA CHIMICA ACTA
• 影响因子: 2.8
• 作者: Arcisauskaite, Vaida;Spivak, Mariano;McGrady, John E.
• 通讯作者: McGrady, John E.

Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding.

Si(111)-(7 × 7) 上内嵌簇吸收的量子化学模型：W-Si 和 Si-Si 键合之间的微妙平衡。

• DOI: 10.1039/c9cp01841g
• 发表时间: 2019
• 期刊: PCCP
• 作者: Jin X