TY - JOUR
T1 - Effect of charge state on polymeric bonding geometry
T2 - The ground state of Na2RbC60
AU - Bendele, Götz M.
AU - Stephens, Peter W.
AU - Prassides, Kosmas
AU - Vavekis, Konstantinos
AU - Kordatos, Konstantinos
AU - Tanigaki, Katsumi
PY - 1998
Y1 - 1998
N2 - Theoretical calculations have predicted all fullerene polymers to have interfullerene connections via [2+2] cycloaddition. We find that the ground state of Na2RbC60 is a one-dimensional polymer of fullerene molecules connected by 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 \(C601-\)n and neutral \(C60\)n to favor cycloaddition and \(C603-\)n to favor single carbon-carbon bonds.
AB - Theoretical calculations have predicted all fullerene polymers to have interfullerene connections via [2+2] cycloaddition. We find that the ground state of Na2RbC60 is a one-dimensional polymer of fullerene molecules connected by 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 \(C601-\)n and neutral \(C60\)n to favor cycloaddition and \(C603-\)n to favor single carbon-carbon bonds.
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U2 - 10.1103/PhysRevLett.80.736
DO - 10.1103/PhysRevLett.80.736
M3 - Article
AN - SCOPUS:0001496988
VL - 80
SP - 736
EP - 739
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 4
ER -