First-principles studies on pure and doped C32 clusters

Q. Sun, Q. Wang, J. Z. Yu, K. Ohno, Y. Kawazoe

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19 Citations (Scopus)


On the basis of first-principles calculations, pure and doped C32 clusters are studied. Among the nine structural isomers, the fullerene structure with D3 symmetry is found to be the most stable. Due to the small size of the C32 cage, Li and Na atoms can be stably encapsulated, while K and Be atoms are not. On encapsulation, the bond length of the H2 molecule is reduced while the vibration frequency is increased. Substitutional doping is more favourable than endohedral doping for Si atoms. Because of the sp2-bonding features of C atoms, the Si atom is also threefold coordinated in substitutional doping; however, the existence of one dangling bond in the Si atom makes this doped heterofullerene reactive at the Si site, and H termination can produce substantial energy gain.

Original languageEnglish
Pages (from-to)1931-1938
Number of pages8
JournalJournal of Physics Condensed Matter
Issue number9
Publication statusPublished - 2001 Mar 5


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