Comparison of C₆₀ encapsulations into carbon and boron nitride nanotubes

In this: publication
By this: publisher
In this Subject: Nuclear Physics ,&nbsp; Physics (General)
By this author: Jeong Won Kang ;&nbsp; Ho Jung Hwang

Authors: Jeong Won Kang; Ho Jung Hwang

Source: Journal of Physics: Condensed Matter, Volume 16, Number 23, 16 June 2004 , pp. 3901-3908(8)

Buy & download fulltext article:

Price: $45.55 plus tax (Refund Policy)

Abstract:

This work, by means of molecular dynamics simulations, shows that the features of C₆₀ encapsulation into boron nitride nanotubes (BNNTs) are similar to the features of that into carbon nanotubes (CNTs), whereas the encapsulating and the internal dynamics of the C₆₀@BNNT are different from those of the C₆₀@CNT. Since the C₆₀ encapsulation into the BNNTs is energetically more stable than that into the CNTs and the suction force on the C₆₀ molecule induced by the BNNTs is higher than that by the CNTs, the C₆₀ encapsulation into the BNNT is achieved faster than that into the CNT. The internal dynamics of the C₆₀ molecule inside the BNNT is also different from that inside the CNT, because the C₆₀@CNT system includes only one long range interaction of C–C whereas the C₆₀@BNNT system includes both C–B and C–N long range interactions. Because of the difference of the binding energies and the equilibrium distances between C–B and C–N, the C₆₀ molecule frequently collided against the BNNT wall in molecular dynamics simulations. At low temperature, the energy dissipation of the C₆₀@CNT system mainly occurred at both end edges of the CNT, where the C₆₀ molecule is under restoring (or sucking-in) forces. Energy dissipation of the C₆₀@BNNT resulted from collisions against the BNNT wall as well as at both end edges of the BNNT.

Document Type: Research article

DOI: http://dx.doi.org/10.1088/0953-8984/16/23/010

Publication date: 2004-06-16