Figure 3. Simulations and in situ MAS-SSNMR (IMAGE)

Institute for Basic Science

Figure 3. Simulations and in situ MAS-SSNMR

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a) Potential energy surface of fcc C60 expressed with Steinhardt-type order parameter (OP). According to the geometric characteristics of the carbons obtained, five distinct regions are circled to guide the eye, and the representative structures are listed for four of these: (A) fcc C60, (B) polymer crystal composed of 1D fullerene polymer chains, (C) polymer crystal composed of 2D fullerene polymer network, (D) polymer crystal composed of 2D fullerene polymer network with rings as connection, (E) 1D peanut-shaped tube with intertube polymerization, (F) open-caged peanut-shaped tube, (G) 3D connected graphene-like structure, (H) 2D curved graphene-like structure, (I) 2H graphite, and (J) residual carbyne. b) 13C chemical shift spectra depending on temperature, obtained from in situ MAS-SSNMR data while heating 500 mg C60 with 100 mg α-Li3N. c) Calculated reaction energy path of 2+2 polymerization of two isolated C60 cages without Li adsorption (‘0 Li’), with one Li atom adsorbed near the sp3 bonding site (‘1 Li near’) or one Li atom adsorbed far from the sp3 bonding (‘1 Li far’).

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