Adsorption of Simple Benzene Derivatives on Carbon Nanotubes
Adsorption of Simple Benzene Derivatives on Carbon Nanotubes
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DOI：
10.1103/physrevb.75.155415
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发表时间：
2007-04
影响因子：
3.7
通讯作者：
L. M. Woods;S. Badescu;T. Reinecke
中科院分区：
文献类型：
--
作者：
L. M. Woods;S. Badescu;T. Reinecke
摘要：利用密度泛函理论在局域密度近似下研究了由苯环上的NO2、CH3或NH2官能团组成的简单苯衍生物在半导体单壁碳纳米管上的吸附.得到了吸附过程中分子弛豫的影响，以及几个分子在表面上的位置和取向的吸附能和平衡距离。我们发现所有这些苯衍生物的物理吸附主要是通过苯环轨道和碳纳米管轨道的相互作用。这些芳香族化合物不会显著改变碳纳米管的电子结构，因此预计纳米管的性质只有很小的变化。这表明这些苯衍生物适合于非共价纳米管官能化和分子固定在纳米管表面上。
Abstract : The adsorption of simple benzene derivatives composed of a benzene ring with NO2, CH3, or NH2 functional groups on a semiconducting single-wall carbon nanotube is studied using the density-functional theory within the local-density approximation. The effects of molecular relaxation in the adsorption process are obtained, as well as the adsorption energies and equilibrium distances for several molecular locations and orientations on the surface. We find that all of these benzene derivatives are physisorbed mainly through the interaction of the orbitals of the benzene ring and those of the carbon nanotube. These aromatics do not change significantly the carbon nanotube s electronic structure, and therefore only small changes in the nanotube s properties are expected. This suggests that these benzene derivatives are suitable for noncovalent nanotube functionalization and molecule immobilization on nanotube surfaces.