Solvation of carbon nanotubes by aniline calculated with density functional tight binding

Literature Information

Publication Date 2010-06-17
DOI 10.1039/C001066A
Impact Factor 3.676
Authors

Reinhard J. Maurer, Alexander F. Sax


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Abstract

The poor solubility of carbon nanotubes in aromatic solvents is a well known issue. This work is concerned with the fundamentals of the dissolution process of carbon nanotubes. Based on previous studies about adsorption of small aromatics on carbon nanotubes, different arrangements and different numbers of aniline molecules on single walled zigzag and armchair nanotubes are investigated by ab initio density functional based tight binding method. Thereby adsorption energies and distances are obtained. These are compared with results of nanotube bundles. Finally a possible reaction process is formulated and potential curves for different arrangements are calculated. The results of our study are consistent with a low solution ability of small aromatics with respect to carbon nanotubes. Even if insertion of aniline into nanotube bundles is possible, thermal motion of room temperature would squeeze out the aniline. For better solvation the solvents must have larger π systems or adsorption enhancing substituents.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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