Computations of Low-Energy Non-Icosahedral Structures of C6− 60

摘要: Abstract Owing to the three-fold degeneracy of LUMO in C60, its hexa-anion is not subjected Jahn-Teller distortions. In contrast accepted presumptions, however, computations at MNDO, AMI, PM3, SAM1, HF/STO-3G, HF/3-21G, and HF/4-31G levels show that completely relaxed, non-icosahedral cage C6− 60is lower energy. The computed energy gain varies between 60 150 kJ/mol thus, it consistently significant (the most sophisticated approach, HF/4-31G, yields 93 kJ/mol). longest C-C bond relaxed structures 0.05 A longer compared 5/6 icosahedral 60The symmetry D2 C2v, isomer discussed, too.