Abstract
Using first-principles calculations, we investigate the electronic structures and binding properties of nicotine and caffeine adsorbed on single-walled carbon nanotubes to determine whether CNTs are appropriate for filtering or sensing nicotine and caffeine molecules. We find that caffeine adsorbs more strongly than nicotine. The different binding characteristics are discussed by analyzing the modification of the electronic structure of the molecule-adsorbed CNTs. We also calculate the quantum conductance of the CNTs in the presence of nicotine or caffeine adsorbates and demonstrate that the influence of caffeine is stronger than nicotine on the conductance of the host CNT.
| Original language | English |
|---|---|
| Pages (from-to) | 57-61 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 580 |
| DOIs | |
| Publication status | Published - 6 Aug 2013 |
Bibliographical note
Funding Information:G.K. acknowledges the Priority Research Center Program (Grant No. 2010-0020207 ) and the Basic Science Research Program through the National Research Foundation of Korea (NRF) (Grant No. 2013R1A1A2009131 ). Y.K. acknowledges the financial support from the NRF (Grant No. 2011-0016188 ). Some portion of our computational work was done using the resources of the KISTI Supercomputing Center (KSC-2012-C2-19 and KSC-2012-C2-72).