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

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