✦ LIBER ✦

Ab initio geometry and stability of a C120 torus

✍ Scribed by J.C. Greer; S. Itoh; S. Ihara

Book ID: 103034999
Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 410 KB
Volume: 222
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00386-6

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✦ Synopsis

Previously reported calculations using a Stillinger-Weber type potential have predicted a remarkable stability for carbon toroidal forms. Semi-empirical calculations indicate cohesive energies for the smaller tori near that of Cso and stabilities comparable to graphite for the larger tori. A comparison of the cohesive energies for the smallest of the proposed tori Cru, with icosahedral Cao is presented as determined from ab initio calculations. The results substantiate the semi-empirical calculations by verifying that the cohesive energy of the C tlc torus is comparable to that of buckminsterfullerene. Optimized geometries, Koopmans' ionization potentials and HOMO-LUMO separations are also reported and compared to values obtained for CT,.

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