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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

has been cited by the following article:

  • TITLE: Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor

    AUTHORS: Ngangbam Bedamani Singh, Barnali Bhattacharya, Utpal Sarkar

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

    JOURNAL NAME: Soft Nanoscience Letters, Vol.3 No.4A, December 4, 2013

    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.