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论文类型：期刊论文

发表时间：2009-10-29

发表刊物：JOURNAL OF PHYSICAL CHEMISTRY A

收录刊物：EI、PubMed、SCIE、Scopus

卷号：113

期号：43

页面范围：11613-11618

ISSN号：1089-5639

摘要：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.