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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.
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Keywords: DENSITY FUNCTIONAL; ENDOHEDRAL METALLOFULLERENE; METAL CARBIDE; TETRAVALENT METALS

Document Type: Research Article

Publication date: 2007-04-01

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