Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor

DOI: 10.4236/snl.2013.34A003   PDF   HTML   XML   3,134 Downloads   4,854 Views   Citations

Abstract

Based on spin-polarized density functional theory (DFT) calculations, the interaction between nickel cluster decorated single-wall carbon nanotube (CNT) and CO molecule has been investigated. DFT calculations are performed with generalized gradient approximation (GGA) using Perdew-Burke-Ernzerhof (PBE) functional. Interaction of CNT and cluster induces spin polarization in the CNT. Nickel decorated CNT has a large magnetic moment of 4.00 μB which decreases to 0.10 μB when CO molecule is absorbed to it. Such a drastic reduction in magnetization may be detected by SQUID magnetometer. Hence by measuring magnetization change, CNT-cluster system may be used as gas detectors. The charge transfer between the systems has been discussed through Mulliken charge analysis for different orientations of the adsorbed CO molecule. We observed that CNT-cluster system acts as electron donor and CO molecule acts as electron acceptor in this study.

Share and Cite:

N. Singh, B. Bhattacharya and U. Sarkar, "Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor," Soft Nanoscience Letters, Vol. 3 No. 4A, 2013, pp. 9-11. doi: 10.4236/snl.2013.34A003.

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1] [1] H. Dai, J. H. Hafner, A. G. Rinzler, D. T. Colbert and R. E. Smalley, “Nanotubes as Nanoprobes in Scanning Probe Microscopy,” Nature, Vol. 384, No. 6605, 1996, pp. 147-150. http://dx.doi.org/10.1038/384147a0
[2] S. J. Tans, A. R. M. Verschueren and C. Dekker, “Room-Temperature Transistor Based on a Single Carbon Nanotube,” Nature, Vol. 393, No. 6680, 1998, pp. 49-52. http://dx.doi.org/10.1038/29954
[3] J. Kong, N. R. Franklin, C. Zhou, M. G. Chapline, S. Peng, K. Cho and H. Dai, “Nanotube Molecular Wires as Chemical Sensors,” Science, Vol. 287, No. 5453, 2000, pp. 622-625. http://dx.doi.org/10.1126/science.287.5453.622
[4] S. Santucci, S. Picozzi, F. D. Gregorio, L. Lozzi, C. Cantalini, L. Valentini, J. M. Kenny and B. Delley, “NO2 and CO Gas Adsorption on Carbon Nanotubes: Experiment and Theory,” Journal of Chemical Physics, Vol. 119, No. 20, 2003, pp. 10904-10910. http://dx.doi.org/10.1063/1.1619948
[5] P. Pannopard, P. Khongpracha, M. Probst and J. Limtrakul, “Gas Sensing Properties of Platinum Derivatives of Single-Walled Carbon Nanotubes,” Journal of Molecular Graphics and Modelling, Vol. 28, No. 1, 2009, pp. 62-69. http://dx.doi.org/10.1016/j.jmgm.2009.04.005
[6] J. Andzelm, N. Govind and A. Maiti, “Nanotube-Based Gas Sensors—Role of Structural Defects,” Chemical Physics Letters, Vol. 421, No. 1-3, 2006, pp. 58-62. http://dx.doi.org/10.1016/j.cplett.2005.12.099
[7] L. Bai and Z. Zhou, “Computational Study of B-or N-Doped Single-Walled Carbon Nanotubes as NH3 and NO2 Sensors,” Carbon, Vol. 45, No. 10, 2007, pp. 2105-2110. http://dx.doi.org/10.1016/j.carbon.2007.05.019
[8] Q. Zhao, M. Nardelli, W. Lu and J. Bernholc, “Carbon-Nanotube-Metal Cluster Composites: A New Road to Chemical Sensors?” Nano Letters, Vol. 5, No. 5, 2005, pp. 847-851. http://dx.doi.org/10.1021/nl050167w
[9] M. T. Reetz, R. Breinbauer, P. Wedemann and P. Binger, “Nanostructured Nickel-Clusters as Catalysts in [3 + 2] Cycloaddition Reactions,” Tetrahedron, Vol. 54, No. 7, 1998, pp. 1233-1240. http://dx.doi.org/10.1016/S0040-4020(97)10221-6
[10] P. Ordejon, E. Artacho and J. M. Soler, “Self-Consistent Order-N Density-Functional Calculations for Very Large Systems,” Physical Review B, Vol. 53, No. 16, 1996, pp. 10441-10444. http://dx.doi.org/10.1103/PhysRevB.53.R10441
[11] K. M. A. Refaey and J. L. Franklin, “Endoergic Ion-Molecule-Collision Processes of Negative Ions. III. Collisions of Ion O2, CO and CO2,” International Journal of Mass Spectrometry and Ion Physics, Vol. 20, No. 1, 1976, pp. 19-32. http://dx.doi.org/10.1016/0020-7381(76)80029-0

  
comments powered by Disqus

Copyright © 2020 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.