用固体^(13)C核磁共振波谱学研究C_(60)^-的Jahn-Teller畸变

JAHN-TELLER DISTORTION IN C_(60)^- ION STUDIED BY SOLID STATE ^(13)C NMR SPECTROSCOPY

通过对固体样品KC60(THF,即四氢呋喃)和KC60(THF)x(0<x<1)的13C核磁共振波谱学测试,研究了C-60的JahnTeller畸变.由于THF的引入,K+离子改变了C-60的电子态.当K+离子对C-60的影响较小时,基态是2A态,这与对自由的C-60离子的从头算(abinito)相一致;当C-60离子受到K+离子强烈扰动时,排序(ordering)发生了颠倒。

Jahn\|Teller distortion in C - 60 ion has been studied by 13 C nuclear magnetic resonance spectroscopy in the solid samples KC 60 (THF) and KC 60 (THF) x(0<x<1 ).Solvating K\++ ion by THF can change electronic states of C - 60 ion. When C - 60 is less affected by K\++ ion, the ground state is a 2A state, which is in good agreement with the \%ab inito\% calculation for the free C - 60 ion. When C - 60 is perturbed strongly by K\++ ion, however, the ordering is inverted, leading to the more stable 2E state.