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• W3111139763 endingPage "124154" @default.
• W3111139763 startingPage "124154" @default.
• W3111139763 abstract "Small fullerenes Cn (n < 60) can provide clues for the formation mechanism of common fullerenes. However, it is difficult to synthesize and separate the small fullerenes because they violate the Isolated Pentagon Rule. Encapsulation of transition metal (TM) atoms can stabilize the unstable small fullerenes, regulate the physicochemical properties of core-shell clusters, and bring about catalytic and magnetic effects. Herein, the structures, stability, electronic and magnetic properties of [email protected]n were studied by density functional theory. The results showed that the embedded clathrate compounds that can be stabilized by TM atoms include [email protected]24, [email protected]28, [email protected]28, [email protected]28 and [email protected]28. The d orbital of TM atoms in [email protected]n resonates with the s and p orbits near the Fermi level. [email protected]20 has the largest magnetic moment, and the magnetic moments of some structures are 0. For cyclocarbon small fullerene C24, a new tubular strucuture can be formed by end-to-end coalescence. Through polymerization, the stability of C24 is improved significantly. The C24-5 polymer embedded with iodine chain has similar electronic properties with the single-walled carbon nanotube (6,0) with a similar diameter, which provides a new polymerization method for the stabilization of cyclofullerenes similar to C24." @default.
• W3111139763 created "2020-12-21" @default.
• W3111139763 creator A5040009629 @default.
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• W3111139763 date "2021-02-01" @default.
• W3111139763 modified "2023-10-18" @default.
• W3111139763 title "Structures, stability, electronic, magnetic properties of TM@Cn (n=20, 24, 28) and polymerization of cyclocarbon-24: A DFT study" @default.
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• W3111139763 doi "https://doi.org/10.1016/j.matchemphys.2020.124154" @default.
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