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Length- and parity-dependent electronic states in one-dimensional carbon atomic chains on C(111)

机译:C(111)上一维碳原子链中与长度和奇偶性有关的电子态

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摘要

Using first-principles density-functional theory calculations, we find dramatically different electronic states in the C chains generated on the H-terminated C(111) surface, depending on their length and parity. The infinitely long chain has π electrons completely delocalized over the chain, yielding an equal C-C bond length. As the chain length becomes finite, such delocalized π electrons are transformed into localized ones. As a result, even-numbered chains exhibit a strong charge-lattice coupling, leading to a bond-alternated structure, while odd-numbered chains show a ferrimagnetic spin ordering with a solitonlike structure. These geometric and electronic features of infinitely and finitely long chains are analogous to those of the closed (benzene) and open (polyacetylene) chains of hydrocarbons, respectively.
机译:使用第一原理密度泛函理论计算,我们发现在H端基C(111)表面上生成的C链中的电子态存在显着不同,具体取决于它们的长度和奇偶性。无限长的链具有π个电子,在整个链上完全离域,从而产生相等的C-C键长度。随着链长变得有限,这种离域的π电子被转换为局部的电子。结果,偶数链表现出强的电荷-晶格耦合,导致键交替的结构,而奇数链表现出具有孤子状结构的亚铁磁自旋有序。无限长和无限长链的这些几何和电子特征分别类似于烃的闭合(苯)和开放(聚乙炔)链的那些。

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  • 来源
    《Physical review》 |2010年第4期|P.041401.1-041401.4|共4页
  • 作者单位

    Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong,Seongdong-Ku, Seoul 133-791, Korea;

    Department of Physics, University at Buffalo, The State University of New York, Buffalo, New York 14260-1500, USA;

    Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk 790-784, Korea;

    Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA ICQD, University of Science and Technology of China, Hefei, Anhui, China;

    Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong,Seongdong-Ku, Seoul 133-791, Korea Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA ICQD, University of Science and Technology of China, Hefei, Anhui, China;

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  • 正文语种 eng
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  • 关键词

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

    机译:量子线;量子线;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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