Why semiconducting single-walled carbon nanotubes are separated from their metallic counterparts.
Why semiconducting single-walled carbon nanotubes are separated from their metallic counterparts.
复制标题
DOI：
10.1002/smll.200700127
复制
发表时间：
2007-09
期刊：
影响因子：
13.3
通讯作者：
Jing Lu;L. Lai;Guangfu Luo;Jing Zhou;R. Qin;Dan Wang;Lu Wang;W. Mei;Guangping Li;Zhengxiang Gao;S. Nagase;Y. Maeda;T. Akasaka;D. Yu
中科院分区：
文献类型：
--
作者：
Jing Lu;L. Lai;Guangfu Luo;Jing Zhou;R. Qin;Dan Wang;Lu Wang;W. Mei;Guangping Li;Zhengxiang Gao;S. Nagase;Y. Maeda;T. Akasaka;D. Yu
单壁碳纳米管（SWNTs）的分离，根据其电子结构引起了最近的关注。在许多情况下，金属单壁碳纳米管从半导体单壁碳纳米管分离，并富集在上清液中，由于金属单壁碳纳米管和吸附物之间的较强的相互作用。然而，经常观察到半导体单壁碳纳米管与金属单壁碳纳米管的反向分离。在这项计算研究中，基本机制阐明了密度泛函理论。我们发现，芳香分子的形状，分子和单壁碳纳米管之间的杂交程度，以及单壁碳纳米管的氧化状态可以影响富集的单壁碳纳米管的类型。原则上，可以通过选择结构相容的芳族分子或改变单壁碳纳米管的空穴浓度来控制富集的单壁碳纳米管的类型。
The separation of single-walled carbon nanotubes (SWNTs) according to their electronic structure has attracted much recent attention. In many cases, metallic SWNTs are separated from semiconducting SWNTs and enriched in the supernatant due to stronger interaction between metallic SWNTs and adsorbates. However, the inverse separation of semiconducting from metallic SWNTs is often observed. In this computational study, the underlying mechanism is elucidated by density functional theory. We show that the shape of an aromatic molecule, the degree of hybridization between a molecule and a SWNT, and the oxidative state of SWNTs can affect the type of enriched SWNTs. In principle, one can control the type of enriched SWNTs by selecting a structurally compatible aromatic molecule or changing the hole concentration of the SWNTs.