Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor
Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor作者机构：Department of Physics Assam University Silchar Assam.
出 版 物：《Soft Nanoscience Letters》 (软纳米科学报（英文）)
年 卷 期：2013年第3卷第4期
页 面：9-11页
主 题：Nickel Cluster Carbon Nanotube CO Sensor DFT Magnetic Moment
摘 要：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.
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