A Computational Study of Rare Gas Clusters: Stepping Stones to the Solid State

Autor/inn/en	Glendening, Eric D.; Halpern, Arthur M.
Titel	A Computational Study of Rare Gas Clusters: Stepping Stones to the Solid State
Quelle	In: Journal of Chemical Education, 89 (2012) 12, S.1515-1521 (7 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
DOI	10.1021/ed300235j
Schlagwörter	Science Activities; Science Instruction; College Science; Undergraduate Study; Inorganic Chemistry; Computation; Scientific Principles; Molecular Structure + Suchen Sie Ihr Suchwort? Teaching of science; Science education; Natural sciences Lessons; Naturwissenschaftlicher Unterricht; Grundstudium; Anorganische Chemie
Abstract	An upper-level undergraduate or beginning graduate project is described in which students obtain the Lennard-Jones 6-12 potential parameters for Ne[subscript 2] and Ar[subscript 2] from ab initio calculations and use the results to express pairwise interactions between the atoms in clusters containing up to N = 60 atoms. The students use simulated annealing, or the genetic algorithm, to find the globally optimized binding energies and structures of the Ne and Ar clusters. They employ the liquid drop model to extrapolate the cluster binding energies to the solid state and compare the result with the experimental cohesive energy of the rare gas solid. A Windows-based application is provided that allows students to explore the energetic and structural properties of the rare gas clusters. Students encounter the "magic numbers", for example, N = 13, 55, and others, associated with clusters that have higher-than-expected binding energies arising from enhanced nearest-neighbor interactions. They also estimate the solid density of each element from the size of the model cubic cluster (N = 14) that represents the face-centered unit cell. (Contains 3 tables and 6 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