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

该提案是对NSE，NSF-0019的回应。 提出了一种新的原子电子器件的制造方法，如果实现，将有重要的工业应用。理论方法包括模拟使用 量子紧束缚分子动力学方案，可用于 在纳米级水平上精确处理碳系统中的相互作用。大规模的模拟将使用新的并行计算机算法，使用协同跨学科合作。模拟结果可作为实验研究的指导。虽然目前的电子技术是由硅占主导地位，它是越来越清楚，硅基电子器件不能依赖于维持目前的小型化步伐。越来越清楚的是，需要一类新的分子完美材料来制造这些新设备。 单壁碳纳米管就是这样一种材料，有望在纳米级电子、计算机和材料领域实现“量子”飞跃。 一个集中的努力，奠定基础的富勒烯和纳米管为基础的分子电子学，这将彻底改变电子和计算机行业的建议。重点是建模和模拟，将用于指导实验工作，实现这些设备。 治疗这些系统的理论方法包含许多最先进的功能，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.