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Endohedral Metalloborofullerenes La-2@B-80 and Sc3N@B-80: A Density Functional Theory Prediction

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Indexed by:期刊论文

Date of Publication:2009-10-29

Journal:JOURNAL OF PHYSICAL CHEMISTRY A

Included Journals:EI、PubMed、SCIE、Scopus

Volume:113

Issue:43

Page Number:11613-11618

ISSN No.:1089-5639

Abstract:The geometries, electronic and spectroscopic properties of two representative endohedral derivatives of B-80 fullerene, namely, La-2@B-80 and Sc3N@B-80, and the possibility for their production were investigated by means of density functional computations. The-very favorable binding energies suggest a considerable possibility to experimentally realize these novel endohedral metal loborofullerenes. Infrared absorption spectra and B-11 nuclear magnetic resonance spectra were also computed to assist future experimental characterization.

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