Graphene nanoengineering and the inverse Stone-Thrower-Wales defect
Graphene nanoengineering and the inverse Stone-Thrower-Wales defect
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DOI：
10.1103/physrevb.81.155444
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发表时间：
2010-04-15
影响因子：
3.7
通讯作者：
Carr, Lincoln D.
中科院分区：
文献类型：
--
作者：
Lusk, Mark T.;Wu, David T.;Carr, Lincoln D.
我们分析了石墨烯单片纳米工程的一个基本组成部分：Inverse-Stone-Thrower-Wales（ISTW）缺陷。ISTW是由一对连接的五边形碳环放置在一对七边形环之间形成的;著名的斯通-投掷者-威尔士缺陷是相同的排列，但七边形环而不是五边形环连接。当用氢去除和钝化时，该结构构成分子，重氮烯，其可以被视为蒽上的ad-二聚体缺陷的结果。将重氮烯嵌入到蜂窝晶格中，研究了添加二聚体对平面石墨烯的影响。由于ISTW缺陷尚未被实验确定，我们研究了几种合成路线，并找到一个势垒仅略高于与吸附原子跳跃石墨烯。ISTW和STW缺陷可以被视为石墨烯上的单片结构的基本构建块。我们展示了如何在石墨烯表面上以水泡，气泡和脊的形式构建扩展的缺陷域，其长度尺度小至2埃× 7埃。我们在这些研究中的主要工具是密度泛函理论。
We analyze a fundamental building block for monolithic nanoengineering on graphene: the Inverse-Stone-Thrower-Wales (ISTW) defect. The ISTW is formed from a pair of joined pentagonal carbon rings placed between a pair of heptagonal rings; the well-known Stone-Thrower-Wales defect is the same arrangement, but with the heptagonal rather than pentagonal rings joined. When removed and passivated with hydrogen, the structure constitutes a molecule, diazulene, which may be viewed as the result of an ad-dimer defect on anthracene. Embedding diazulene in the honeycomb lattice, we study the effect of ad-dimers on planar graphene. Because the ISTW defect has yet to be experimentally identified, we examine several synthesis routes and find one for which the barrier is only slightly higher than that associated with adatom hopping on graphene. ISTW and STW defects may be viewed as fundamental building blocks for monolithic structures on graphene. We show how to construct extended defect domains on the surface of graphene in the form of blisters, bubbles, and ridges on a length scale as small as 2 angstrom x 7 angstrom. Our primary tool in these studies is density functional theory.