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首页> 外文期刊>Physica, B. Condensed Matter >Chemisorption of single fluorine atoms on the surface of zigzag single-walled carbon nanotubes: A model calculation
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Chemisorption of single fluorine atoms on the surface of zigzag single-walled carbon nanotubes: A model calculation

机译：曲折单壁碳纳米管表面化学吸附单个氟原子的模型计算

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摘要

We report a model calculation of the chemisorption energies Delta E-ads of single fluorine atoms on the outer surface of zigzag single-walled carbon nanotubes (Z-SWCNTs) (p, 0) with p ranging from 11 to 21. A simplified model based on an effective-mass theory is adopted to describe the electronic structure of the nanotubes. Chemisorption is treated within the Anderson-Newns approach, which takes account of Coulomb interaction between adsorbate electrons. Considering adsorption of an adatom directly on top of a surface carbon atom, we find that in the case of a fluorine atom bonded to the sidewall of the nanotubes, the absolute values of Delta E-ads are in the range 4.3-5.5 eV for Z-SWCNTs with typical diameters of 0.86-1.66 nm, larger vertical bar Delta E-ads vertical bar values being associated with semiconducting tubes. For the latter ones, vertical bar Delta E-ads vertical bar decreases rather significantly as the radius R of the tubes increases, tending towards the "infinite" radius graphene case, whereas for metallic tubes vertical bar Delta E-ads vertical bar slightly increases with increasing R. The localized acceptor states induced by a fluorine atom in the band gap of the semiconducting tubes are found to be responsible for such difference in the behaviour of Delta E-ads for the two above-mentioned types of tubes. The results obtained shed light on the possible mechanism of the atomic fluorine adsorption-induced holedoping of the semiconducting tubes, which might significantly affect the transport properties of these tubes. (c) 2006 Elsevier B.V. All rights reserved.
机译：我们报告了曲折单壁碳纳米管（Z-SWCNTs）（p，0）的外表面上单个氟原子的化学吸收能Delta E-ads的模型计算，其中p的范围为11到21。基于简化模型采用有效质量理论来描述纳米管的电子结构。化学吸附在安德森-纽恩斯方法中进行处理，该方法考虑了被吸附电子之间的库仑相互作用。考虑到吸附原子直接吸附在表面碳原子的顶部，我们发现在氟原子键合在纳米管侧壁上的情况下，对于Z，Delta E-ads的绝对值在4.3-5.5 eV的范围内-SWCNT的典型直径为0.86-1.66 nm，较大的垂直条Delta E-ads垂直条值与半导体管有关。对于后一种，随着管半径R的增加，垂直线Delta E-ads的垂直线显着下降，趋向于“无限”半径的石墨烯情况;而对于金属管，垂直线Delta E-ads的垂直线随着发现由氟原子在半导体管的带隙中引起的局部受体状态是造成上述两种类型的管的Delta E-ads行为差异的原因。获得的结果揭示了原子氟吸附引起半导体管空穴掺杂的可能机理，这可能会显着影响这些管的传输性能。 （c）2006 Elsevier B.V.保留所有权利。

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