Diborane-tetraborane conversion in C_60 vesicles- a theoretical study

摘要

Dioborane-tetraborane conversion in a C_60 cage is theoretically considered by using AM1-RHF type semiempirical quantum chemical approach. Molecular orbital characteristics of some endohedrally boron hydride doped C_60 composite systems are investigated and the likeliness of diborane-tetraborane conversion in a C_60 vesicle for the purpose of hydrogen storage is discussed.