title: Endohedral metalloborofullerenes La2@B80 and Sc3N@B80: a density functional theory prediction.
abstract: The geometries, electronic and spectroscopic properties of two representative endohedral derivatives of B(80) fullerene, namely, La(2)@B(80) and Sc(3)N@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 metalloborofullerenes. Infrared absorption spectra and (11)B nuclear magnetic resonance spectra were also computed to assist future experimental characterization.
authors.affiliation: State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, 116024, PR China.
authors.forename: Peng
authors.initials: P
authors.lastname: Jin
authors.forename: Ce
authors.initials: C
authors.lastname: Hao
authors.forename: Zhanxian
authors.initials: Z
authors.lastname: Gao
authors.forename: Shengbai B
authors.initials: SB
authors.lastname: Zhang
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen