Yarger J L, Wagberg T, Hone J, Gross B J, Tomaselli M, Titman J J, Zettl A, Mehring M
School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom.
Phys Rev Lett. 2000 Jan 24;84(4):717-20. doi: 10.1103/PhysRevLett.84.717.
We present high resolution 133Cs-13C double resonance NMR data and 13C-13C NMR correlation spectra of 13C enriched samples of the polymeric phase of CsC60. These data lead to a partial assignment of the lines in the 13C NMR spectrum of CsC60 to the carbon positions on the C60 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 C60 "equator," away from the interfullerene bonds.
我们展示了高分辨率的133Cs-13C双共振核磁共振数据以及CsC60聚合相的13C富集样品的13C-13C核磁共振相关光谱。这些数据使得CsC60的13C核磁共振谱中的谱线能够部分归属到C60分子上的碳位置。基于从头算计算可以合理地完成归属。这些数据支持了传导电子密度集中在C60“赤道”、远离富勒烯间键的观点。
