Electron Spin Density Distribution in the Polymer Phase of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi>CsC</mi></mrow><mrow><mn>60</mn></mrow></msub></mrow></math></span>: Assignment of the NMR Spectrum

T. M. de Swiet; J. L. Yarger; T. Wagberg; J. Hone; B. J. Gross; M. Tomaselli; J. J. Titman; A. Zettl; M. Mehring

doi:10.1103/PhysRevLett.84.717

Electron Spin Density Distribution in the Polymer Phase of ${CsC}_{60}$ : Assignment of the NMR Spectrum

T. M. de Swiet, J. L. Yarger, T. Wagberg, J. Hone, B. J. Gross, M. Tomaselli, J. J. Titman, A. Zettl, and M. Mehring

Phys. Rev. Lett. 84, 717 – Published 24 January 2000

Abstract

We present high resolution $^{133} Cs -^{13} C$ double resonance NMR data and $^{13} C -^{13} C$ NMR correlation spectra of $^{13} C$ enriched samples of the polymeric phase of ${CsC}_{60}$ . These data lead to a partial assignment of the lines in the $^{13} C$ NMR spectrum of ${CsC}_{60}$ to the carbon positions on the $C_{60}$ molecule. A plausible completion of the assignment can be made on the basis of an ab initio calculation. The data support the view that the conduction electron density is concentrated at the $C_{60}$ “equator,” away from the interfullerene bonds.

Received 19 July 1999

DOI:https://doi.org/10.1103/PhysRevLett.84.717

Authors & Affiliations

T. M. de Swiet^1,4,5,*, J. L. Yarger^2,4,5, T. Wagberg³, J. Hone³, B. J. Gross^4,5, M. Tomaselli^4,5, J. J. Titman¹, A. Zettl³, and M. Mehring⁶

¹School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom
²Department of Chemistry, University of Wyoming, Laramie, Wyoming 82071
³Department of Physics, University of California, Berkeley, California 94720
⁴Materials Science Division, E. O. Lawrence Berkeley National Laboratory, Berkeley, California 94720
⁵and Department of Chemistry, University of California, Berkeley, California 94720
⁶2. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart, Germany