ERIC Number: EJ1014558
Record Type: Journal
Publication Date: 2013-May
Pages: 5
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
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.)
Descriptors: Science Instruction, College Science, Chemistry, Computer Uses in Education, Educational Technology, Molecular Structure, Science Laboratories, Computation, Scientific Concepts, Geometry, Science Experiments, Laboratory Experiments
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
Grant or Contract Numbers: N/A