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Structures and Electronic Properties of M2C2 @C78(M = Ti, Zr, Hf): A Density Functional Theory Study

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A systematic DFT investigation has been conducted to explore the structures and electronic properties of the metal-carbide endofullerenes M2C2 @ C78 (M = Ti, Zr, Hf) at the PBE/DNP level of theory. The theoretical calculations predicted the following: (i) this series of endofullerenes have the valence states [M4+]2C2−2@C6−78; (ii) the structure of the [M2C2]6+ cluster encapsulated in the C6−78(D3h) cage varies with the increasing of the ionic radius of M4+, i.e., from a linear M-C ≡ C-M geometry for M = Ti, through a zigzag geometry for M = Hf to a side-on binding mode for M = Zr; (iii) M2C2 @ C78 (M = Zr, Hf) should display interesting intramolecular dynamic behavior at room temperature, i.e., the encapsulated C2−2 moiety can rotate freely around the C3-axis of the C6−78(D3h) cage; (iv) the [Ti2C2]6+ in the lightest Ti2C2 @C78 is far more fixed by adopting the linear Ti-C ≡ C-Ti geometry; (v) the order for their ionization potentials is Ti2C2 @ C78 < Hf2C2 @C78 ≪Zr2C2 @C78, whereas their EAs follow the order: Ti2C2 @C78 < Hf2C2 @C78 ≈ Zr2C2 @C78. The predicted redox properties of these endofullerenes suggest that Zr2C2 @C78 is synthetically as approachable as Hf2C2 @C78.


Document Type: Research Article


Publication date: April 1, 2007

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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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