Stable and metastable states of C60H: buckminsterfullerene monohydride

✍ Scribed by S.K. Estreicher; C.D. Latham; M.I. Heggie; R. Jones; S. Öberg

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 393 KB
• Volume: 196
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85973-e

✦ Synopsis

Approximate at) initio Hartree-Fock and first-principles density functional calculations of potential energy surfaces and electronic structures ofC6o H show that the stable state has H attached to one C atom, outside the buckyball. This C atom is displaced radially outward and is close to being sp 3 hybridized. The unpaired electron of C6oH is delocalized. The calculated Fermi contact density at the proton is in good agreement with recent low-temperature I~SR data. A metastable configuration has atomic H at the center of the ball (H@C6o). Once trapped there, H must overcome a large barrier to go through the surface of C6o. Other configurations we considered include H attached to one C atom but inside the buckyball, and H bridging one of the two inequivalent C-C bonds. The barrier for diffusion of H from outside to the center of C60 have also been calculated. The results are compared to recent muon spin rotation studies in solid C60 and to the states of hydrogen in other forms of carbon.