A computational exercise that investigates single-walled carbon nanotubes (SWNTs) has been developed and employed in an upper level undergraduate physical chemistry laboratory. Computations were carried out to determine the electronic structure, radial breathing modes, and the influence of the nanotube's diameter on the curvature induced strain. The students used a new graphical user interface to the TubeGen nanotube builder, which we have implemented as an extension to the open-source molecular editor Avogadro, to build and visualize SWNTs. Geometry optimizations, molecular orbital calculations, and frequencies were computed by an external quantum chemical program.

Computational experiment on single-walled carbon nanotubes

245th National Meeting (2013)

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