A Computational Experiment on Single-Walled Carbon Nanotubes

Autor/inn/en	Simpson, Scott; Lonie, David C.; Chen, Jiechen; Zurek, Eva
Titel	A Computational Experiment on Single-Walled Carbon Nanotubes
Quelle	In: Journal of Chemical Education, 90 (2013) 5, S.651-655 (5 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
DOI	10.1021/ed3006067
Schlagwörter	Science Instruction; College Science; Chemistry; Computer Uses in Education; Educational Technology; Molecular Structure; Science Laboratories; Computation; Scientific Concepts; Geometry; Science Experiments; Laboratory Experiments + Suchen Sie Ihr Suchwort? Teaching of science; Science education; Natural sciences Lessons; Naturwissenschaftlicher Unterricht; Chemie; Computernutzung; Unterrichtsmedien; Geometrie; Laboratory work; Laborarbeit
Abstract	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.) (As Provided).
Anmerkungen	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
Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2017/4/10