Carbon-based nanotechnology on a supercomputer
Carbon-based nanotechnology on a supercomputer
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超级计算机上的碳基纳米技术
DOI：
10.1088/0953-8984/17/13/r01
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
D. Tománek
中科院分区：
文献类型：
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作者：
D. Tománek
支配纳米结构行为的现象的量子本质在试图预测和理解这些系统的物理行为时提出了新的挑战。鉴于设备尺寸的不断缩小，解决这一挑战势在必行，因为设备的尺寸正在迅速接近原子水平。由于即使是最先进的实验观测也会受到测量本身的根本影响，因此必须寻求新的方法来设计和测试未来的纳米技术构件。在这方面，能够进行预测性大规模计算机模拟的高性能计算已成为预测和解释纳米结构物理行为的不可或缺的工具，从而指导和补充了实验。这篇文章将回顾一些与纳米结构碳相关的更有趣的现象，包括富勒烯、纳米管和类金刚石。由于sp2键的稳定性，碳富勒烯和纳米管在热和机械方面非常稳定，在化学上是惰性的。它们在高温下收缩而不是膨胀，是无与伦比的热导体。纳米管可以变成弹道电子导体或半导体，甚至可以获得永久磁矩。在分级自组装过程中形成的纳米结构中，即使是缺陷也可能发挥不同的、往往是有益的作用。SP2键合纳米结构可能会通过一系列的键旋转在全球范围内改变其形状，这被证明是一个有趣的多步骤过程。在高温和光激发下，有效的自我修复过程可能会修复缺陷，从而回答了分子电子学中的一个重要问题。
The quantum nature of phenomena dominating the behaviour of nanostructures raises new challenges when trying to predict and understand the physical behaviour of these systems. Addressing this challenge is imperative in view of the continuous reduction of device sizes, which is rapidly approaching the atomic level. Since even the most advanced experimental observations are subject to being fundamentally influenced by the measurement itself, new approaches must be sought to design and test future building blocks of nanotechnology. In this respect, high-performance computing, allowing predictive large-scale computer simulations, has emerged as an indispensable tool to foresee and interpret the physical behaviour of nanostructures, thus guiding and complementing the experiment. This contribution will review some of the more intriguing phenomena associated with nanostructured carbon, including fullerenes, nanotubes and diamondoids. Due to the stability of the sp2 bond, carbon fullerenes and nanotubes are thermally and mechanically extremely stable and chemically inert. They contract rather than expand at high temperatures, and are unparalleled thermal conductors. Nanotubes may turn into ballistic electron conductors or semiconductors, and even acquire a permanent magnetic moment. In nanostructures that form during a hierarchical self-assembly process, even defects may play a different, often helpful role. sp2 bonded nanostructures may change their shape globally by a sequence of bond rotations, which turn out to be intriguing multi-step processes. At elevated temperatures, and following photo-excitations, efficient self-healing processes may repair defects, thus answering an important concern in molecular electronics.