Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor

Ngangbam Bedamani Singh, Barnali Bhattacharya, Utpal Sarkar

Department of Physics, Assam University, Silchar, Assam..

DOI: 10.4236/snl.2013.34A003                

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 μ_B which decreases to 0.10 μ_B 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.

Keywords

Nickel Cluster; Carbon Nanotube; CO Sensor; DFT; Magnetic Moment

Conflicts of Interest

The authors declare no conflicts of interest.

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