A Density Functional Theory Investigation for the Open-Shell Metal-Carbide Endofullerene Lu3C2@C88(D 2:35) and Closed-Shell Metal-Nitride Endofullerene Lu3N@C88(D 2:35)

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By means of the density functional theory calculations, two C88(D 2:35)-based endohedral fullerenes, Lu3C2@C88(D 2:35) and Lu3N@C88(D 2:35) which encapsulate tri-lutetium carbide and tri-lutetium nitride cluster were investigated. For the cores in Lu3C2@C88 and Lu3N@C88, the trivalent C2 and N respectively template a butterfly-shaped endohedral moiety and a planar tri-lutetium cluster within the same D 2-symmetric C88 cage. Moreover, Lu3N@C88D 2 has a closed-shell electronic structure but for Lu3C2@C88D 2, it owns an unpaired electron mainly localized on the internal Lu3C2 cluster. These results clearly showed that the core unit C3– 2 as well as N3– play an important role in constructing molecular structures and electronic features of metallofullerenes. Furthermore, the electrochemical redox potentials, and vibrational frequencies of the two endofullerenes agree well with our experimental results. The electronic structures, ionization energies, electron affinities, inner clusters’ dynamic motions of them have been predicted to further disclose the characters of these two metallofullerenes.

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2012.5687

Publication date: March 1, 2012

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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