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Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study
Joint Authors
Gowri sankar, P. A.
Udhayakumar, K.
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-12-29
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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 (Ead), 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.
American Psychological Association (APA)
Gowri sankar, P. A.& Udhayakumar, K.. 2013. Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study. Journal of Nanomaterials،Vol. 2013, no. 2013, pp.1-12.
https://search.emarefa.net/detail/BIM-1007496
Modern Language Association (MLA)
Gowri sankar, P. A.& Udhayakumar, K.. Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study. Journal of Nanomaterials No. 2013 (2013), pp.1-12.
https://search.emarefa.net/detail/BIM-1007496
American Medical Association (AMA)
Gowri sankar, P. A.& Udhayakumar, K.. Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study. Journal of Nanomaterials. 2013. Vol. 2013, no. 2013, pp.1-12.
https://search.emarefa.net/detail/BIM-1007496
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1007496