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通过模拟展开富勒烯:纳米管、石墨烯和多元素变体。

Unfolding the fullerene: nanotubes, graphene and poly-elemental varieties by simulations.

机构信息

Department of Mechanical Engineering and Materials Science, Rice University, Houston, TX 77005, USA.

出版信息

Adv Mater. 2012 Sep 18;24(36):4956-76. doi: 10.1002/adma.201202322. Epub 2012 Aug 14.

DOI:10.1002/adma.201202322
PMID:22893442
Abstract

Recent research progress in nanostructured carbon has built upon and yet advanced far from the studies of more conventional carbon forms such as diamond, graphite, and perhaps coals. To some extent, the great attention to nano-carbons has been ignited by the discovery of the structurally least obvious, counterintuitive, small strained fullerene cages. Carbon nanotubes, discovered soon thereafter, and recently, the great interest in graphene, ignited by its extraordinary physics, are all interconnected in a blend of cross-fertilizing fields. Here we review the theoretical and computational models development in our group at Rice University, towards understanding the key structures and behaviors in the immense diversity of carbon allotropes. Our particular emphasis is on the role of certain transcending concepts (like elastic instabilities, dislocations, edges, etc.) which serve so well across the scales and for chemically various compositions.

摘要

最近在纳米结构碳方面的研究进展是在对更常规的碳形式(如金刚石、石墨,甚至可能是煤)的研究基础上进行的,并在一定程度上取得了进展。在某种程度上,纳米碳之所以受到如此大的关注,是因为发现了结构上最不明显、违反直觉、小应变富勒烯笼。此后不久发现的碳纳米管,以及最近由于其非凡的物理性质而引起广泛关注的石墨烯,都在交叉授粉领域相互交织在一起。在这里,我们回顾了 Rice 大学我们小组在理论和计算模型方面的发展,以了解在碳同素异形体的巨大多样性中的关键结构和行为。我们特别强调某些超越性概念(如弹性不稳定性、位错、边缘等)的作用,这些概念在跨越各个尺度和化学成分方面都非常有效。

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