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ERIC Number: EJ1014558
Record Type: Journal
Publication Date: 2013-May
Pages: 5
Abstractor: As Provided
Reference Count: 29
ISBN: N/A
ISSN: ISSN-0021-9584
A Computational Experiment on Single-Walled Carbon Nanotubes
Simpson, Scott; Lonie, David C.; Chen, Jiechen; Zurek, Eva
Journal of Chemical Education, v90 n5 p651-655 May 2013
A computational experiment that investigates single-walled carbon nanotubes (SWNTs) has been developed and employed in an upper-level undergraduate physical chemistry laboratory course. 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. (Contains 3 tables and 4 figures.)
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A