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AM1 prediction of the equilibrium geometry of Si60

✍ Scribed by M.C. Piqueras; R. Crespo; E. Ortí; F. Tomás

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 412 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89150-g

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✦ Synopsis

AM1 calculations have been carried out to determine the equilibrium geometry of S&,. The predicted Ih geometry shows that bonds may be clearly identified as single (2.297 A) or aromatic (2.092 A). Several analogies and differences between Si60 and CyI are pointed out. Especially remarkable is the bigger size of the SisO cluster, which is predicted to have a radius 2 A larger than that of the Gee cluster. Results are compared to other levels of theory.

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