Diborane–tetraborane conversion in C60 vesicles—a theoretical study

Diborane–tetraborane conversion in a C60 cage is theoretically considered by using AM1-RHF type semiempirical quantum chemical approach. Molecular orbital characteristics of some endohedrally boron hydride doped C60 composite systems are investigated and the likeliness of diborane–tetraborane conversion in a C60 vesicle for the purpose of hydrogen storage is discussed.