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Title: Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes

Abstract

Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600 K. After it cooled to 100 K, the arrangement of nickel atoms in outermost circle was regular and dense, but there were many defects far from the wall of CNTs. According to the calculation of bond orientation order parameters Q{sub 6} and its visualization, the structure of nickel is Face-centered cube (f.c.c). (1,1,1){sub Ni} was close on the inner surface of carbon nanotubes. Radial directionmore » of CNTs was [1,1,1] crystal orientation. Axial direction of CNTs, namely, filling direction, was [1{sup ¯}, 1{sup ¯},2] crystal orientation.« less

Authors:
;  [1];  [2]
  1. Shenzhem Institute of Information Technology, Shenzhen 518172 (China)
  2. The University of Hong Kong, 5N01 Kadoorie Building, Pokfulam Road (Hong Kong)
Publication Date:
OSTI Identifier:
22314352
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; CAPACITORS; CARBON NANOTUBES; CRYSTALS; MOLECULAR DYNAMICS METHOD; NICKEL; ORDER PARAMETERS; ORIENTATION; SENSORS; SIMULATION; SPATIAL DISTRIBUTION; SURFACES; TRANSMISSION ELECTRON MICROSCOPY; X-RAY SPECTROSCOPY

Citation Formats

Bai, Liu, E-mail: liub@sziit.edu.cn, Zhenyu, Zhao, E-mail: zhaozy@sziit.edu.cn, and Lirui, Liu, E-mail: u3002726@hku.hk. Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes. United States: N. p., 2014. Web. doi:10.1063/1.4893023.
Bai, Liu, E-mail: liub@sziit.edu.cn, Zhenyu, Zhao, E-mail: zhaozy@sziit.edu.cn, & Lirui, Liu, E-mail: u3002726@hku.hk. Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes. United States. doi:10.1063/1.4893023.
Bai, Liu, E-mail: liub@sziit.edu.cn, Zhenyu, Zhao, E-mail: zhaozy@sziit.edu.cn, and Lirui, Liu, E-mail: u3002726@hku.hk. Thu . "Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes". United States. doi:10.1063/1.4893023.
@article{osti_22314352,
title = {Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes},
author = {Bai, Liu, E-mail: liub@sziit.edu.cn and Zhenyu, Zhao, E-mail: zhaozy@sziit.edu.cn and Lirui, Liu, E-mail: u3002726@hku.hk},
abstractNote = {Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600 K. After it cooled to 100 K, the arrangement of nickel atoms in outermost circle was regular and dense, but there were many defects far from the wall of CNTs. According to the calculation of bond orientation order parameters Q{sub 6} and its visualization, the structure of nickel is Face-centered cube (f.c.c). (1,1,1){sub Ni} was close on the inner surface of carbon nanotubes. Radial direction of CNTs was [1,1,1] crystal orientation. Axial direction of CNTs, namely, filling direction, was [1{sup ¯}, 1{sup ¯},2] crystal orientation.},
doi = {10.1063/1.4893023},
journal = {Journal of Applied Physics},
number = 8,
volume = 116,
place = {United States},
year = {Thu Aug 28 00:00:00 EDT 2014},
month = {Thu Aug 28 00:00:00 EDT 2014}
}
  • Catalytic action of Ni atoms in the growth of single-wall carbon nanotubes is investigated using tight-binding molecular dynamics and ab initio methods. Our results demonstrate this to be a two step process in which the Ni atom first creates and stabilizes defects in nanotubes. The subsequent incorporation of incoming carbon atoms anneals the Ni-stabilized defects freeing the Ni atom to repeat the catalytic process.
  • In the present study, we intend to investigate behaviour of water in and around hydrophobic open ended carbon nanotubes (CNTs) using a coarse-grained, core-softened model potential for water. The model potential considered here for water has recently been shown to successfully reproduce dynamic, thermodynamic and structural anomalies of water. The epitome of the study is to understand the incarceration of this coarse-grained water in a single-file carbon nanotube. In order to examine the effect of fluid-water van der Waals interaction on the structure of fluid in and around the nanotube, we have simulated three different CNT-water systems with varying degreemore » of solute-water dispersion interaction. The analyses of the radial one-particle density profiles reveal varying degree of permeation and wetting of the CNT interior depending on the degree of fluid-solute attractive van der Waals interaction. A peak in the radial density profile slightly off the nanotube axis signifies a zigzag chain of water molecule around the CNT axis. The average numbers of water molecules inside the CNT have been shown to increase with the increase in fluid-water attractive dispersion interaction.« less
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  • The torsional mechanical properties of hexagonal single-walled boron nitride nanotubes (SWBNNTs), single-walled carbon nanotubes (SWCNTs), and their hybrid structures (SWBN-CNTs) are investigated using molecular dynamics (MD) simulation. Two approaches - force approach and energy approach, are adopted to calculate the shear moduli of SWBNNTs and SWCNTs, the discrepancy between two approaches is analyzed. The results show that the shear moduli of single-walled nanotubes (SWNTs), including SWBNNTs and SWCNTs are dependent on the diameter, especially for armchair SWNTs. The armchair SWNTs show the better ability of resistance the twisting comparable to the zigzag SWNTs. The effects of diameter and length onmore » the critical values of torque of SWNTs are obtained by comparing the torsional behaviors of SWNTs with different diameters and different lengths. It is observed that the MD results of the effect of diameter and length on the critical values of torque agrees well with the prediction of continuum shell model. The shear modulus of SWBN-CNT has a significant dependence on the percentages of SWCNT and the hybrid style has also an influence on shear modulus. The critical values of torque of SWBN-CNTs increase with the increase of the percentages of SWCNT. This phenomenon can be interpreted by the function relationship between the torque of different bonds (B-N-X, C-C-X, C-B-X, C-N-X) and the angles of bonds.« less
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