Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2009-10-29

Journal: JOURNAL OF PHYSICAL CHEMISTRY A

Included Journals: Scopus、SCIE、PubMed、EI

Volume: 113

Issue: 43

Page Number: 11613-11618

ISSN: 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.