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The Chemical Educator

ISSN: 1430-4171 (electronic version)

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Abstract Volume 12 Issue 2 (2007) pp 102-124

Visualization Exercises with Fullerenes, Nanotubes and Nanoparticles: From NanoGears and Quantum Computers to Protein Folding and Neutrinos

Thomas J. Manning*, Justin D. Mann, Karen Stewart, Andrey Asadchev, James K. Jones, Sam Zipperer, Roderick Turner, Giso Abadi,† and Dennis Phillips‡

Department of Chemistry, Valdosta State University, Valdosta, GA 31698, tmanning@valdosta.edu

Published online: 1 April 2007

Abstract. A series of computer based exercises are used to introduce nanostructures into an undergraduate curriculum. Fullerenes and nanotubes can be challenging to assemble on a program such as Spartan. Most of the structures have various isomers and rings that contain five, six or seven carbon atoms. Using a systematic approach based on a numerical nomenclature system (C₆₀ = 5 5⁵ 7⁵ 5¹⁰ 7⁵ 5⁵ 5 vs. 56⁵(56)⁵(65)⁵6⁵5) students can successfully build dozens of these structures. The paper opens with nano architectural approaches to building fullerenes such as C₆₀, C₇₀, C₄₈N₁₂, C₉₆ and C₂₆₀. The second set of exercises focus on strategies associated with larger materials such as single walled carbon nanotubes (SWNT), SWNTs as templates for protein structures, ss-DNA-SWNTs, single molecule magnets such as Mn₁₂, and a metal oxide nanoparticle such as Fe and ZnO. The final component bridges the gap between modeling structures on a computer with experimental mass mass spectrometer data. For example, TOF-MS data of C₆₀ is used to compare spreadsheet techniques to integrate the isotopic peaks and FT-ICR isotopic data of C₆₀ for several nuclear chemistry concepts students encounter in undergraduate courses. The next exercise was derived from an exploratory laboratory conducted at the National High Field Magnet laboratory and is centered on aza-fullerenes and polypyrrole. This data introduces students to some unusual nanostructures such as bucky-bowls, hydrogenated aza-fullerenes, catenanes, pretzelanes and molecular knots. Finally, a series of advanced exercises that integrate concepts such as the ideal gas law, capillary action, single molecule detection and molecular penetrations of a cell wall are introduced with nanostructures.

Key Words: Of Special Interest; organic chemistry; computational chemistry; nanostructures

(*) Corresponding author. (E-mail: tmanning@valdosta.edu)

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Issue date: April 1, 2007

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