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Energy landscape and structural transformations of C38 penta-fullerene: The stabilizing role of octagons and insights into penta-octa-penta-fullerene
Abstract
Theoretical investigations were conducted to study the stability and energy landscape of C38 penta-fullerene, a structure comprising six penta-graphene unit cells. Vibrational analysis at the B3LYP/def2SVP level revealed 18 negative frequencies, indicating the dynamic instability of penta-fullerene. Analyzing the energy profiles for these vibrational modes led to the identification of six energetically favourable isomers, featuring octagons and pentagons. Additionally, ab initio molecular dynamics (AIMD) at 300 K revealed a structure (named popfullerene) resembling the 0-dimensional equivalent of penta-octa-penta-graphene. Subsequent analyses confirmed the dynamic stability of pop-fullerene and op-fullerene, another identified isomer. According to binding energy (Eb) calculations, both isomers exhibit greater stability than penta-fullerene. Moreover, popfullerene, having Eb = -8.52 eV, demonstrates higher thermodynamic stability than C20 but lower stability than C60. AIMD simulations confirmed the thermal stability of pop-fullerene, even at 2000 K. B3LYP/def2QZVP calculations revealed bond lengths in pop-fullerene ranging from 1.37 to 1.51 Å, with one unique triple bond of 1.23 Å. The valence angles span from 60◦ to 146◦, which, as showed by population analysis, is associated with symmetric charge polarization and unique reactivity. By demonstrating the stability of fullerenes composed of pentagons and 3–7–8-carbon rings, this study revises traditional stability criteria, such as the isolated pentagon rule, and opens new avenues in fullerene research.
Citations
Authors (3)
-
Kinga Warda
- Forschungszentrum Jülich GmbH, Institute of Energy Technologies, Theory and Computation of Energy Materials
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Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
Materials Today Communications
no. 43,
ISSN: 2352-4928 - Language:
- English
- Publication year:
- 2025
- Bibliographic description:
- Warda K., Winczewski S., Guthmuller J.: Energy landscape and structural transformations of C38 penta-fullerene: The stabilizing role of octagons and insights into penta-octa-penta-fullerene// Materials Today Communications -Vol. 43, (2025), s.111640-
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.mtcomm.2025.111640
- Sources of funding:
-
- Free publication
- Verified by:
- Gdańsk University of Technology
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