NDLI: First-Principles Molecular Dynamics Study on Helium- filled Carbon Nanotube

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First-Principles Molecular Dynamics Study on Helium- filled Carbon Nanotube

Content Provider	Scilit
Author	Agusta, M. K. Prasetiyo, I. Saputro, Adhitya Gandaryus Maezono, R. Dipojono, Hermawan
Copyright Year	2016
Description	Journal: Journal of Physics: Conference Series Investigation on carbon nanotube (CNT) filled by Helium (He) atoms is conducted using Density Functional Theory and Molecular Dynamics Simulation. It reveals that He atom is repelled by CNT's wall and find its stable position at the tube center. Vibrational analysis on modes corespond to radial inward and outward breathing movement of CNT shows that He filling tends to pull the CNT wall in inward direction. Furthermore, examination on C-C stretch mode reveals that the existence of He improve the stiffness of CNT's wall. Molecular dynamics calculations which are done on (3,3) and (5,5) nanotube with 0.25 $gr/cm^{3}$ and 0.5 $gr/cm^{3}$ He density at 300 K and 1500 K confirms the increase of stiffness of CNT wall by interaction with He atoms. Effects of variation of chirality, temperature and He density on CNT wall stiffness is also reported.
Related Links	http://iopscience.iop.org/article/10.1088/1742-6596/739/1/012081/pdf
ISSN	17426588
e-ISSN	17426596
DOI	10.1088/1742-6596/739/1/012081
Journal	Journal of Physics: Conference Series
Issue Number	1
Volume Number	739
Language	English
Publisher	IOP Publishing
Publisher Date	2016-08-01
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Conference Series Molecular Dynamics Density Functional Theory Carbon Nanotube Helium Filled Cnt Wall Dynamics Simulation
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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