Effect of Charge State on Polymeric Bonding Geometry: The Ground State of Na{sub 2}RbC{sub 60}

Journal Article · Wed Dec 31 23:00:00 EST 1997 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.80.736· OSTI ID:573903

Bendele, G M; Stephens, P W ^[1]; Stephens, P W ^[2]; Prassides, K; Vavekis, K; Kordatos, K ^[3]; Tanigaki, K ^[4]

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1. Department of Physics and Astronomy, State University of New York, Stony Brook, New York 11794-3800 (United States)
2. National Synchrotron Light Source, Brookhaven National Laboratory, Upton, New York 11973 (United States)
3. School of Chemistry, Physics and Environmental Science, University of Sussex, Brighton BN1 9QJ (United Kingdom)
4. NEC Fundamental Research Laboratories, 34 Miyukigaoka, Tsukuba 305 (Japan)

Theoretical calculations have predicted all fullerene polymers to have interfullerene connections via [2+2] cycloaddition. We find that the ground state of Na{sub 2}RbC{sub 60} is a one-dimensional polymer of fullerene molecules connected by {ital single} carbon-carbon bonds. We discuss and exclude possible steric and kinetic reasons for this discrepancy. Our results imply that it is the charge state of the fullerene molecule that drives the bonding mechanism, causing (C{sup 1{minus}}{sub 60}){sub n} and neutral (C{sub 60}){sub n} to favor cycloaddition and (C{sup 3{minus}}{sub 60}){sub n} to favor single carbon-carbon bonds. {copyright} {ital 1998} {ital The American Physical Society}

• DOE Contract Number: FG02-86ER45231
• OSTI ID: 573903
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 4 Vol. 80; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHEMICAL BONDS
CRYSTAL STRUCTURE
FULLERENES
POLYMERS
RUBIDIUM CARBIDES
SODIUM CARBIDES