Nanotube‐Like Electronic States in [5,5]‐C 90 Fullertube Molecules.
Nanotube‐Like Electronic States in [5,5]‐C 90 Fullertube Molecules.
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纳米管 — 类似于 [5,5] — C 90 富勒管分子中的电子态。
DOI：
10.1002/smll.202307611
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发表时间：
2023
期刊：
影响因子：
13.3
通讯作者：
Stevenson, Steven
中科院分区：
文献类型：
--
作者：
Jover, Óscar;Martín‐Jiménez, Alberto;Franklin, Hannah M.;Koenig, Ryan M.;Martínez, José I.;Martín, Nazario;Lauwaet, Koen;Miranda, Rodolfo;Gallego, José M.;Stevenson, Steven
富勒烯管，即由半富勒烯末端封端的碳纳米管部分组成的富勒烯，是新兴的碳纳米材料，其性质显示富勒烯和碳纳米管（CNT）特征。尽管可以预期它们的电子状态与延伸的纳米管的电子状态显示出一定的相似性，但这种相关性尚未被发现或描述。图中显示了[5，5]-C90富勒管分子在两种不同贵金属表面Ag（111）和Au（111）上的二维阵列的吸附、自组装和电子结构的扫描隧道显微镜（STM）和光谱（STS）表征。结果表明，吸附的富勒烯管的分子轨道的形状密切对应于那些预期的孤立物种的密度泛函理论计算的理由。此外，在扩展的[5，5]-CNT和分子中的能带中的电子密度分布之间的比较表明，富勒烯分子的一些前线轨道可以被描述为半富勒烯帽对扩展的CNT中的离域带态施加的量子限制的结果。因此，这些结果为定制富勒烯管分子的合理设计提供了一个概念框架，并可能成为理解这些新碳纳米形态的基石。
Fullertubes, that is, fullerenes consisting of a carbon nanotube moiety capped by hemifullerene ends, are emerging carbon nanomaterials whose properties show both fullerene and carbon nanotube (CNT) traits. Albeit it may be expected that their electronic states show a certain resemblance to those of the extended nanotube, such a correlation has not yet been found or described. Here it shows a scanning tunneling microscopy (STM) and spectroscopy (STS) characterization of the adsorption, self‐assembly, and electronic structure of 2D arrays of [5,5]‐C90fullertube molecules on two different noble metal surfaces, Ag(111) and Au(111). The results demonstrate that the shape of the molecular orbitals of the adsorbed fullertubes corresponds closely to those expected for isolated species on the grounds of density functional theory calculations. Moreover, a comparison between the electronic density profiles in the bands of the extended [5,5]‐CNT and in the molecules reveals that some of the frontier orbitals of the fullertube molecules can be described as the result of the quantum confinement imposed by the hemifullerene caps to the delocalized band states in the extended CNT. The results thus provide a conceptual framework for the rational design of custom fullertube molecules and can potentially become a cornerstone in the understanding of these new carbon nanoforms.