Interaction of Cation-Encapsulated Single-Walled Carbon Nanotubes with Small Polar Molecules

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• 作者：F. F. Contreras-Torres ; Abraham F. Jalbout ; I. Jim&eacute ; nez-Fabian ; O. F. Amelines ; V. A. Basiuk
• 刊名：Journal of Physical Chemistry C
• 出版年：2008
• 出版时间：February 21, 2008
• 年：2008
• 卷：112
• 期：7
• 页码：2736 - 2742
• 全文大小：205K
• 年卷期：v.112,no.7(February 21, 2008)
• ISSN：1932-7455

文摘

In this study, we have investigated the interaction of cation-encapsulated single-walled carbon nanotubesM@SWNT(M = H⁺, Li⁺, Na⁺) with small polar molecules (HF, H₂O, CH₃OH, CH₃SH). The calculationsreveal that in the case of H₂O and CH₃OH their complexes with M@SWNT are more stable than thosewithout internal encapsulated cation species. On the contrary, in the case of HF and CH₃SH the complexstability decreases, but the interaction energies remain favorable with respect to dissociation of the solvents.