期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 13, 期 9, 页码 1931-1938出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/13/9/315
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On the basis of first-principles calculations, pure and doped C-32 clusters are studied. Among the nine structural isomers, the fullerene structure with Dg symmetry is found to be the most stable. Due to the small size of the C-32 cage, Li and Na atoms can be stably encapsulated, while K and Be atoms are not. On encapsulation, the bond length of the H-2 molecule is reduced while the vibration frequency is increased. Substitutional doping is more favourable than endohedral doping for Si atoms. Because of the sp(2)-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.
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