Matter and Radiation at Extremes, Volume. 8, Issue 5, 058402(2023)
Triggering dynamics of acetylene topochemical polymerization
Fig. 1. Optimized crystal structure of C2H2 at (a) 0 GPa and (b) 25 GPa. (c) Relative changes in unit cell parameters. (d) Selected
Fig. 2. Electronic properties of the intermolecular C⋯C bond vs bond length. The bonding proceeds in three stages. At about 2.3 Å, the Mayer bond order (black) and the ELF value at the midpoint of the bond (red) sharply increase, suggesting the onset of bonding.
Fig. 3. Phonon spectra of the acetylene crystal and some of the vibrational modes at the Γ-point. (a) Spectrum of the optimized structure at 29 GPa. (b) Four phonon branches with imaginary frequencies from the Γ-point to the T-point (0.5, 0, −0.5) at 29 GPa. (c) Spectrum at 0 GPa (experimental 5.7 GPa). In the high-frequency part, the phonon dispersion curves are nearly horizontal. (d) Illustrations of two typical lattice vibrations leading to a decrease in
Fig. 4. Vibrational displacement of carbon atoms from the equilibrated position with T-point symmetry applied. The instantaneous
Fig. 5. Reaction curve from acetylene to polyacetylene in the crystal. The MEP is shown as the black line, and the pathway through the transient “threshold model” is shown as the red line. The left part of each curve describes the enthalpy change of the supercell as the instantaneous
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Xingyu Tang, Xiao Dong, Chunfang Zhang, Kuo Li, Haiyan Zheng, Ho-kwang Mao. Triggering dynamics of acetylene topochemical polymerization[J]. Matter and Radiation at Extremes, 2023, 8(5): 058402
Category: High Pressure Physics and Materials Science
Received: Mar. 23, 2023
Accepted: Jul. 2, 2023
Published Online: Nov. 21, 2023
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