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.
Highlights
Carbon nanotubes (CNT) can be used in a number of applications such as scanning probes [1], nanoelectronic devices [2], chemical sensors [3] etc
When the CO molecule is adsorbed on the sidewalls of the pristine (5,0) carbon nanotube, C-C bonds in the hexagonal rings near the adsorbed CO molecule deforms
Change in the C-C bond in the hexagonal ring near the adsorbed molecule is observed and CO is at a height of 2.62 Å from the CNT
Summary
Carbon nanotubes (CNT) can be used in a number of applications such as scanning probes [1], nanoelectronic devices [2], chemical sensors [3] etc. Sensing gas molecules like CO, CO2, NO, NH3, O2, N2, H2, CH4 are vital in a number of fields such as environmental monitoring, agricultural, medical, industrial applications, space missions, control over chemical processes, etc. Nanoscale sensors based on single-wall carbon nanotubes have high sensitivity and fast response time for detecting NO2 and NH3 [5]. One of the most common methods in sensing technology is the surface adsorption of metal clusters on CNT sidewalls [8]. Ni clusters have been chosen as they are used as catalysts and exhibit strong adsorption properties to a number of molecules [9]. CO molecule has been considered because of its role as pollutants and toxicants
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