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Optimized structures of C60O and C60O2 calculated by a damped molecular dynamics optimization scheme

✍ Scribed by Madhu Menon; K.R. Subbaswamy

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 326 KB
Volume: 201
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85077-2

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✦ Synopsis

A newly developed universal parameter tight-binding molecular dynamics technique is used to optimize the structure of C&,0 and C,Ox. The most stable complex for CsoO is found to be the epoxide, in agreement with experimental results. Incorporation of two oxygens is found to break an underlying carbon-carbon bond. The electronic structures and Mulliken populations arc also presented.

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