Publication: Charge transfer, polarizability and stability of Li-C<inf>60</inf>complexes
Issued Date
1998-03-20
Resource Type
ISSN
00092614
Other identifier(s)
2-s2.0-0032549231
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Mahidol University
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SCOPUS
Bibliographic Citation
Chemical Physics Letters. Vol.285, No.3-4 (1998), 221-225
Suggested Citation
Thammarat Aree, Teerakiat Kerdcharoen, Supot Hannongbua Charge transfer, polarizability and stability of Li-C<inf>60</inf>complexes. Chemical Physics Letters. Vol.285, No.3-4 (1998), 221-225. doi:10.1016/S0009-2614(98)00031-1 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/18345
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Title
Charge transfer, polarizability and stability of Li-C<inf>60</inf>complexes
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Abstract
Ab initio Hartree-Fock calculations, using the 6-31G basis set, have been performed for the Li-C60endohedral and exohedral complexes. Atomic coordinates are generated by positioning the lithium atom along four trajectories perpendicular to the surface of the cage, leading to a total of 60 endohedral and 80 exohedral configurations. It was found that the Li atom is fully or partially ionized in the C60cavity depending on the position. Distribution of the donated electron from the metal on the surface of C60was computed to determine charge transfer and polarization of C60upon metal doping. The off-center stabilized Li@C60configuration found in this work is in agreement with previous investigations.