Abstract
Charge density analysis by single-crystal X-ray diffraction using high-energy synchrotron radiation reveals molecular structure of C60 fullerene containing lithium atom, Li@C60. Weak charge density peaks of the lithium atom are clearly reconstructed near the centers of six-membered rings of the C60 cage. The molecular structure of Li@C60 is quite different from that of C60 fullerene containing a gas molecule at the cage center such as H2@C60. The existence of electrostatic attractive interaction between a Li+ cation and SbCl6− anions through the C60 cage is suggested from the crystal structure.
