Butyric Acid Interaction with Carbon Nanotubes: Modeling by a Semi-Empirical Approach

  • M. J. Al-anber Computational Physics Molecular Lab., Department of Physics, College of Science, Basrah University

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.

Published
Dec 15, 2013
How to Cite
AL-ANBER, M. J.. Butyric Acid Interaction with Carbon Nanotubes: Modeling by a Semi-Empirical Approach. Revista Cubana de Física, [S.l.], v. 30, n. 2, p. 72-76, dec. 2013. ISSN 2224-7939. Available at: <http://revistacubanadefisica.org/index.php/rcf/article/view/RCF_30-2_072_%282013%29>. Date accessed: 29 mar. 2024.
Section
Original Articles