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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Density functional theory study of the hydrogen chemisorption of single-walled carbon nanotubes with carbon ad-dimer defect
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Density functional theory study of the hydrogen chemisorption of single-walled carbon nanotubes with carbon ad-dimer defect

机译：具有碳二聚体缺陷的单壁碳纳米管氢化学吸附的密度泛函理论研究

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摘要

The structural and electronic properties of hydrogenated armchair and zigzag SWCNTs with carbon ad-dimer (CD) defect were investigated by means of the B3LYP hybrid density functional method using 6-31G* basis set. It is found that the chemisorptions of two hydrogen atoms inside and outside the CD defective SWCNTs are exothermic processes. Exohedral nanotube adsorption is energetically more favorable than endohedral adsorption. These results are in agreement with hydrogen on pristine nanotubes. The positional preference for the chemisorption of two hydrogen atoms is the same for the CD defective armchair and zigzag nanotubes. However, the reaction energy of two hydrogen atoms on the exterior sidewalls of CD defective SWCNTs is almost independent of the tube diameter. This is different from the results reported on pristine nanotubes. The calculated energy gaps indicate that the hydrogen-chemisorbed CD defective armchair tubes are always wide energy gap structures, while the hydrogen-chemisorbed CD defective zigzag tubes have significantly lower gaps. The HOMO-LUMO gap and reaction energy for the chemisorption of more hydrogen atoms on the exterior sidewalls of CD defective armchair SWCNTs were also explored.
机译：碳B-二聚体（CD）缺陷的氢化扶手椅和Z字形SWCNT的结构和电子性能，是通过B3LYP杂化密度泛函方法使用6-31G *基集进行研究的。发现CD缺陷SWCNT内部和外部的两个氢原子的化学吸附是放热过程。面外纳米管吸附在能量上比内面吸附更有利。这些结果与原始纳米管上的氢一致。 CD缺陷的扶手椅形和曲折形纳米管对两个氢原子化学吸附的位置偏好相同。但是，CD缺陷SWCNT的外侧壁上两个氢原子的反应能量几乎与管径无关。这与原始纳米管的报道结果不同。计算出的能隙表明，氢化学吸附的CD缺陷扶手椅管始终是较宽的能隙结构，而氢化学吸附的CD缺陷之字形管的缝隙明显较小。还研究了CD缺陷扶手椅SWCNT外侧壁化学吸附更多氢原子的HOMO-LUMO间隙和反应能。

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