Self-redirection of tearing edges in graphene: Tight-binding molecular dynamics simulations

Takazumi Kawai; Susumu Okada; Yoshiyuki Miyamoto; Hidefumi Hiura

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Self-redirection of tearing edges in graphene: Tight-binding molecular dynamics simulations

机译：石墨烯中撕裂边缘的自我重定向：紧密结合的分子动力学模拟

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The narrower the width of the graphene, the higher the impact of the atomic edge structure on its electronic properties. Here, we have performed computer simulations for the mechanical tearing of graphene to form a graphene nanoribbon (GNR) and identified the atomic edge structures. The simulations clearly show that shear force applied to graphene results in armchair edge structures, independent of the tearing direction. Even if the tearing is initiated along the zigzag direction, the initial zigzag edge structures are immediately followed by the armchair edges. Thus, the GNRs with the atomically flat armchair edges can be formed through a wide range of conditions, which is essential for the production of low-dimensional nanodevices with the same specifications.

机译：石墨烯的宽度越窄，原子边缘结构对其电子性能的影响就越大。在这里，我们对石墨烯的机械撕裂进行了计算机模拟，以形成石墨烯纳米带（GNR），并确定了原子边缘结构。仿真清楚地表明，施加到石墨烯上的剪切力导致扶手椅边缘结构，与撕裂方向无关。即使沿锯齿形方向开始撕裂，最初的锯齿形边缘结构也会紧随扶手椅边缘。因此，具有原子平面扶手椅边缘的GNR可以通过多种条件形成，这对于生产具有相同规格的低维纳米器件至关重要。

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来源
《Physical review》 |2009年第3期|033401.1-033401.4|共4页
作者
Takazumi Kawai; Susumu Okada; Yoshiyuki Miyamoto; Hidefumi Hiura;
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作者单位

Nano Electronics Research Laboratories, NEC Corporation, 34 Miyukigaoka, Tsukuba 305-8501, Japan;

Institute of Physics and Center for Computational Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571, Japan CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan;

Nano Electronics Research Laboratories, NEC Corporation, 34 Miyukigaoka, Tsukuba 305-8501, Japan CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan;

Nano Electronics Research Laboratories, NEC Corporation, 34 Miyukigaoka, Tsukuba 305-8501, Japan;

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electronic structure of nanoscale materials: clusters; nanoparticles; nanotubes; and nanocrystals;

机译：纳米级材料的电子结构：簇;纳米粒子纳米管和纳米晶体;

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Self-redirection of tearing edges in graphene: Tight-binding molecular dynamics simulations

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