Theoretical study of fullerene derivatives: C28H4 and C28X4 cluster molecules

✍ Scribed by Li-Hwa Lu; Kuang-Chung Sun; Cheng Chen

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 276 KB
• Volume: 67
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)67:3<187::aid-qua5>3.0.co;2-r

✦ Synopsis

Based on the basic theory of C cluster molecule proven by H. W. Kroto 28 and the research findings of C 's derivative such as Ti@C * and Mg@C , proven by 28 28 28 T. Guo, B. I. Dunlap, O. D. Haberlen, and others, we examine the two series fullerene derivatives, C H and C X cluster molecules, which are formed by the skeleton of C 28 4 28 4 28 cluster molecule. In this work, we not only prove that C cluster molecule belongs to the 28 T symmetry structure and its ground state is 5 A open-shell with four unpaired d 2

electrons, but also find that C can easily react with single valence electron atoms, like 28 hydrogen atom and halogen atoms, to be formed to stable fullerene derivatives, C H 28 4 Ž . and C X cluster molecules X s F, Cl, Br, I . The PM3 semiempirical molecular orbital 28 4 method from G94W and Hyperchem program packages were applied very well in these fullerene derivatives. According to the results presented herein, we obtain the structures of geometrical optimization, ionization potential energy gap, heat of formation, atomization energy, and vibration frequency data of the C H and C X cluster 28 4 28 4 molecules. The above calculation data confirm that these unknown fullerene derivatives are stable molecules; the stable behavior resembles the 1,3,5,7-tetrahaloadamantane molecules. It is quite possible that they can be synthesized experimentally in the near future.