Kinga Warda
Employment
Contact
- s181004@student.pg.edu.pl
Publication showcase
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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
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...
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