1206.3474 (Hyung-Jun Lee et al.)

Molecular adsorption study of nicotine and caffeine on the single-walled
carbon nanotube from first principles    [PDF]

Hyung-Jun Lee, Gunn Kim, Young-Kyun Kwon

Using first-principles calculations, we investigate the electronic structures and binding properties of nicotine and caffeine adsorbed on single-walled carbon nanotubes (CNTs). The purpose of this study is to determine whether CNTs are appropriate for sensing nicotine and caffeine molecules. We find that the two types of molecules exhibit very different binding characteristics on CNTs; nicotine binds to the CNT with an adsorption energy of 0.46 eV, whereas caffeine adsorbs with a higher binding energy of 0.88 eV. These differences are discussed by analyzing the modification of the electronic structure of the molecular-adsorbed CNTs and charge transfer with the adsorbates. Especially, we find a special binding feature between the caffeine molecule and the CNT formed by electron donation and back-donation.

View original: http://arxiv.org/abs/1206.3474