Current Nanoscience


Finite-Length Effect of Carbon Nanotubes on the Encapsulation and Decomposition of Nitromethane: ONIOM Calculation

Author(s): Luoxin Wang, Hantao Zou, Changhai Yi, Jie Xu, Weilin Xu.


To understand the confinement effect of carbon nanotubes (CNTs) on energetic compounds, the encapsulation and thermal decomposition of nitromethane (NM) confined inside finite armchair (5,5) single-walled CNTs of various lengths (C30+10nH20) were investigated on the basis of ONIOM calculations. It was found that NM was not encapsulated by CNT(5,5) of n ≤ 5, while CNT(5,5) of n≥ 6 were able to encapsulate NM. The NM confined inside the CNT(5,5) displayed different structural characteristics in contrast to the isolated NM. The activation energy barriers of the C-N thermal decomposition for the confined NM were found to be about 5˜15 kcal/mol lower than that of the isolated NM, suggesting that CNT confinement enabled the C-N thermal decomposition of NM to take place more easily. In addition, our computations showed that a distinct oscillation of the activation energy barriers was correlated to tube length increase, especially when n≤ 10. This indicated that the energy barrier was highly dependent on CNT length.

Keywords: Carbon nanotube, Nitromethane, Thermal decomposition, Confinement effect, Bond dissociation energy, Ab initio, encapsulation, ONIOM calculation, energetic compounds, energy barrier

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Article Details

Year: 2011
Page: [1054 - 1060]
Pages: 7
DOI: 10.2174/1573413711107061054
Price: $58