Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 49, Issue 4, Pages 871-875Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2010.06.039
Keywords
Carbon nanotube; Molecular dynamics simulation; Potential energy curve
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In the present work, the structural parameters of several armchair single-walled carbon nanotubes (SWCNTs) were determined using molecular dynamics (MD) simulation. It was found that the bond lengths and bond angles have unequal values. Furthermore, these findings were demonstrated by constructing bond length potential energy (BLPE) and bond angle potential energy (BAPE) curves. A mathematical model was constructed for BLPE and BAPE curves. A good agreement was observed between the results obtained from MD simulations and those obtained from BLPE and BAPE curves. (C) 2010 Elsevier B.V. All rights reserved.
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