富勒烯:一种双共价键的二维富勒烯半导体晶体,具有保留的狄拉克态和涌现的平带

IF 7.5 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY
Yandi Zhu, Xiaoyan Ren, Xinlian Xue, Xigui Yang, Chongxin Shan, Xingju Zhao, Shunfang Li, Zhenyu Zhang
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引用次数: 0

摘要

每一种新的碳同素异形体的发现都极大地推动了当代科学研究和应用,近几十年来富勒烯、碳纳米管、石墨烯和金刚石科学领域的爆炸性进展就是生动的例证。在这里,使用最先进的第一性原理计算,我们预测了一种新型的二维碳网络,称为富勒烯,通过用富勒烯(C[in60})取代石墨烯中的每个C原子。它的高能量稳定性与每个C[in60]超原子与其三个相邻原子之间的双键的对称环加成有关。本文还提出了一种选择性地在Cu(111)或Rh(111)上制备富勒烯的动力学途径,利用其比其他竞争的C[in60]组装体更强的稳定性和显著降低种子生长中的动力学屏障,并得到最近实验进展的战略支持。对富勒烯的进一步研究揭示了一系列理想的特性,包括~ 2ev的实质性带隙,传导电子的狄拉克态,价电子的平坦带。这些发现代表了富勒烯和石墨烯科学的一个全新而重要的进步。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Fullerphene: A double covalently bonded two-dimensional fullerene semiconducting crystal with preserved Dirac states and emergent flat bands

The discovery of each new allotropic manifestation of carbon has substantially propelled contemporary scientific research and applications, as vividly exemplified by the explosive progressions within the realms of fullerene, carbon nanotube, graphene, and diamond sciences over recent decades. Here, using state-of-the-art first-principles calculations, we predict a new type of two- dimensional carbon network, dubbed fullerphene, by replacing each C atom in graphene with a fullerene (C[in60}). Its high energetic stability is tied to the symmetric cycloaddition of the double bonds between each C[in60} superatom with each of its three neighbors. A kinetic pathway is also proposed for the selective fabrication of fullerphene on Cu(111) or Rh(111), upon exploiting its en- hanced stability over other competing C[in60} assemblies and significantly lowered kinetic barrier in seed growing, as strategically supported by a recent experimental advance. Further investigations on fullerphene reveal an array of desirable characteristics, including a substantial band gap of ~2 eV, Dirac states for the conduction electrons, and flat bands for the valence electrons. These findings represent a distinctly new and significant advance in both fullerene and graphene sciences.

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来源期刊
Science China Physics, Mechanics & Astronomy
Science China Physics, Mechanics & Astronomy PHYSICS, MULTIDISCIPLINARY-
CiteScore
10.30
自引率
6.20%
发文量
4047
审稿时长
3 months
期刊介绍: Science China Physics, Mechanics & Astronomy, an academic journal cosponsored by the Chinese Academy of Sciences and the National Natural Science Foundation of China, and published by Science China Press, is committed to publishing high-quality, original results in both basic and applied research. Science China Physics, Mechanics & Astronomy, is published in both print and electronic forms. It is indexed by Science Citation Index. Categories of articles: Reviews summarize representative results and achievements in a particular topic or an area, comment on the current state of research, and advise on the research directions. The author’s own opinion and related discussion is requested. Research papers report on important original results in all areas of physics, mechanics and astronomy. Brief reports present short reports in a timely manner of the latest important results.
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