NER: Fabrication of Fullerene Based Novel Molecular Electronic Devices Using Quantum Mechanical Simulations

该提案是根据NSE， NSF-0019收到的。提出了一种制造原子电子器件的新方法，如果实现，将具有重要的工业应用。理论方法包括使用量子紧密结合分子动力学方案进行模拟，该方案可用于精确处理纳米级碳系统中的相互作用。大规模模拟将使用新型并行计算机算法进行，并采用协同的跨学科协作。仿真结果可作为实验研究的指导。虽然目前的电子技术是由硅主导的，但越来越清楚的是，硅基电子设备不能依靠维持目前的小型化步伐。越来越清楚的是，制造这些新设备需要一种新的分子完美材料。单壁碳纳米管就是这样一种材料，有望在纳米电子学、计算机和材料领域实现“量子”飞跃。建议集中精力为富勒烯和纳米管为基础的分子电子学奠定基础，这将彻底改变电子和计算机工业。重点是建模和仿真，这将用于指导实验工作，以实现这些装置。处理这些系统的理论方法包含许多最先进的特征，使其非常适合研究这些系统。

This proposal was received in response to NSE, NSF-0019. A novel approach for the fabrication of atomistic electronic devices is proposed which, if realized, will have important industrial applications. The theoretical methods involve simulations using quantum tight-binding molecular dynamics scheme that can be used to accurately treat interactions in carbon systems at the nanoscale level. Large scale simulations will be performed using novel parallel computer algorithms using a synergistic interdisciplinary collaboration. Simulation results can be used as a guide in the experimental investigations.Although the present electronic technology is dominated by silicon, it is becoming clear that Si based electronic devices cannot be relied on to sustain the current pace of miniaturization. It isbecoming clear that a new class of molecularly perfect materials are needed to make these new devices. Single-wall carbon nanotubes are one such material that are expected to execute a ``quantum'' leap i the area of nanoscale electronics, computers, and materials. A focussed effort to lay the foundation for fullerene and nanotube based molecular electronics which will revolutionize the electronics and computer industries is proposed. The emphasis is on the modeling and simulations which will be used to guide experimental efforts to realize these devices. The theoretical method for the treatment of these systems contains many state-of-the-art features, making it ideally suited for studying these systems.