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Journal of Nanomaterials
Volume 2013, Article ID 293936, 12 pages
Research Article

Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study

Department of Electrical Engineering, Anna University, Chennai 600025, India

Received 26 September 2013; Revised 10 December 2013; Accepted 12 December 2013

Academic Editor: Takuya Tsuzuki

Copyright © 2013 P. A. Gowri sankar and K. Udhayakumar. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


We have performed a comparative study of nine predominant gas molecules (H2, H2O, O2, CO, CO2, NO, NO2, NH3, and CH3OH) adsorption property on the top surface of the (10, 0) zigzag single-walled pristine Carbon nanotube (C-CNT), Boron doped carbon nanotube (B-CNT), and Silicon doped carbon nanotube (Si-CNT) are investigated by using density functional theory (DFT) computations to exploit their potential applications as gas sensors. For the first time, we calculated the optimal equilibrium position, absorption energy ( ), and density of states (DOS) of the considered gas molecules adsorbed on the open end of zigzag single-walled (10, 0) B-CNT and Si-CNT. Our first principle calculations demonstrate that the B-CNT and Si-CNT adsorbent materials are able to adsorb the considered gas molecules with variety of adsorption energy and their electronic structure dramatic changes in the density of states near the Fermi level. The obtained comparative DFT studies results are useful for designing a high-fidelity gas sensor materials and selective adsorbents for a selective gas sensor.