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Absence of edge states near the 120° corners of zigzag graphene nanoribbons

机译：之字形石墨烯纳米带的120°角附近没有边缘状态

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摘要

Based on first-principles total-energy calculations, we studied the energetics and electronic structure of zigzag graphene nanoribbons with nanometer-scale corners. We found that the formation energy of a short zigzag edge with a 120° corner is substantially smaller than that of a straight zigzag edge with an infinite length. We also found that zigzag graphene ribbons with 120° corners are semiconductors for which the band-gap decreases with increasing length between adjacent corners. The edge state is absent for zigzag graphene ribbons with short corner-corner distances, while the edge state emerges for zigzag ribbons that have a corner-corner distance greater than 1.5 nm. The remarkable stability of the 120° corner of the short zigzag edges is in good agreement with the experimental observation of such corners of graphene edges.%045424-1
机译：基于第一性原理的总能量计算，我们研究了具有纳米级角的之字形石墨烯纳米带的能量学和电子结构。我们发现，具有120°角的锯齿形短边的形成能比具有无限长度的直锯齿形边的形成能小得多。我们还发现具有120°角的曲折石墨烯带是半导体，带隙随相邻角之间的长度增加而减小。对于具有短角角距离的锯齿形石墨烯带，没有边缘状态，而对于角角距离大于1.5 nm的锯齿形带出现了边缘状态。之字形短边的120°角的出色稳定性与石墨烯边角的这种实验观察非常吻合。％045424-1

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  • 来源
    《Physical review》 |2013年第4期|811-815|共5页
  • 作者

    Nguyen Thanh Cuong; Minoru Otani; Susumu Okada;

  • 作者单位

    Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, Tsukuba 305-8568, Japan,Japan Science and Technology Agency, CREST, 7 Gobancho, Chiyoda, Tokyo 102-0076, Japan;

    Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, Tsukuba 305-8568, Japan,Japan Science and Technology Agency, CREST, 7 Gobancho, Chiyoda, Tokyo 102-0076, Japan;

    Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571, Japan,Japan Science and Technology Agency, CREST, 7 Gobancho, Chiyoda, Tokyo 102-0076, Japan;

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  • 正文语种 eng
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  • 关键词

    solid surfaces and solid-solid interfaces: structure and energetics;

    机译：固体表面和固体-固体界面：结构和能量学;

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