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ERIC Number: EJ1003187
Record Type: Journal
Publication Date: 2012-Dec
Pages: 7
Abstractor: As Provided
Reference Count: 27
ISSN: ISSN-0021-9584
A Computational Study of Rare Gas Clusters: Stepping Stones to the Solid State
Glendening, Eric D.; Halpern, Arthur M.
Journal of Chemical Education, v89 n12 p1515-1521 Dec 2012
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.)
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:; Web site:
Publication Type: Journal Articles; Reports - Research
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A