Butyric Acid Interaction with Carbon Nanotubes: Modeling by a Semi-Empirical Approach
Abstract
The quantum interaction properties of the butyric acid radical on the side walls of the single walled carbon nanotubes (CNT) are modeled by PM3 calculations. It is found that the interaction potential of the butyric acid with the tubes forms stable complexes when it reacts with the carbon atom (C3-centered) and metastable conformations with the C1 and C2 atoms. We have studied the effect of the diameter-length characteristics of the CNT on the binding with a fatty acid. Our results suggest that the binding energy decreases as the diameter increases, and it initially increases as the length increases.
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