The equilibrium structures of giant fullerenes: faceted or spherical shape? An ab initio Hartree-Fock study of icosahedral C240 and C540

✍ Scribed by Gustavo E. Scuseria

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 385 KB
• Volume: 243
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00830-w

✦ Synopsis

Ab initio self-consistent field (SCF) Hartree-Fock (HF) geometry optimizations employing minimal basis indicate the existence of a single, faceted polyhedral equilibrium structure in the potential energy surface of C24 o and C54 o. These results are in contrast with recent divide-and-conquer density functional predictions for C24 o which found a lowest energy isomer of spherical nature. The present theoretical predictions are compared with available experimental information on these giant fullerenes. The C54 o calculation in this work involves 2700 basis functions and is the largest Hartree-Fock calculation reported to date.

Hartree-Fock calculations on Cls 0 and C240 showed