高占先
Professor Supervisor of Doctorate Candidates Supervisor of Master's Candidates
Gender:Male
Alma Mater:大连工学院
Degree:Master's Degree
School/Department:化学系
E-Mail:
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Date:2019-03-09
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.
