By using the B3LYP hybrid density functional method and 6-31G(d,p) basis set, we optimised atomic stuctures of endohedral doped C20 and C20H20 and its ions with H2, H3, HF, and N2. We investigated the change of atomic structures for encapsulated molecular species in cages and the charge transfer between encapsulated species and cages. In the neutral state of C20, encapsulated molecules have electronic charge transfered from cages except H3. But the direction of charge transfer is changed dependent upon the charge state of C20 cage. And also the direction of charge transfer is different in encapsulated C20H20.

Atomic structure and electronic properties of endohedral C20 and C20H20 complexes and its ions with H2, H3, HF, and N2

245th National Meeting (2013)

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