石墨烯在Ni111表面生长机理的紧束缚计算研究Tight-binding-arXiv.PDF

See discussions, stats, and author profiles for this publication at: /publication/221668461 Tight-binding calculation of growth mechanism of graphene on Ni(111) surface Article · March 2 12 DOI: 1 .42 8/jams.1 1411.111611a · Source: arXiv CITATIONS READS 1 7 6 authors, including: Zhao Qianying Ling Miao Sun Yat-Sen University Huazhong University of Science and Technol… 1 PUBLICATION 0 CITATIONS 106 PUBLICATIONS 949 CITATIONS SEE PROFILE SEE PROFILE Some of the authors of this publication are also working on these related projects: New Materials From Trees View project All content following this page was uploaded by Ling Miao on 8 October 2 14. The user has requested enhancement of the downloaded file. Ni(111) Ni(111) 石墨烯在NNii((111111))表面生长机理的紧束缚计算研究 * 周辰，胡靖，田圆，赵倩莹，缪灵，江建军 （华中科技大学电子科学与技术系，武汉 430074） 摘要 本文采用SCC-DFTB方法，研究了石墨烯在Ni金属(111)表面上的生长机理及在台阶 面生长情况. 结果分析表明，苯环在Ni表面吸附时以界面fcc构型总能最低，结构最为稳定. 边缘生长时，附着在衬底表面上的石墨烯层中C原子活性从边缘向中间逐渐降低. 在由(111) 晶面和(1-11)晶面相交形成的台阶面上，石墨烯片层可连续生长，同时相对衬底表面发生一 定偏转，在较大面积时将出现缺陷. 改善石墨烯与衬底台阶处的界面不匹配情况将有利于其 大面积高质量生长. 关键词 石墨烯；金属衬底；表面结构；台阶生长；紧束缚近似 Tight-bindingcalculationofgrowthmechanismofgraphene Tight-bindingcalculationofgrowthmechanismofgraphene TTiigghhtt--bbiinnddiinnggccaallccuullaattiioonnooffggrroowwtthhmmeecchhaanniissmmooffggrraapphheennee onNi(111)surface onNi(111)surface oonnNNii((111111))ssuurrffaaccee ZhouC