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<p>Among the variety of nanostructured materials, carbon allotropes play an important role. This study explores how molecular size and topology influence the HHG response of distinct carbon allotropes, including cyclic (cyclo[n]) and spherical (C<sub>n</sub>) species using the density matrix method. Different structures lead to different harmonic polarizations depending on the geometric configuration of carbon atoms and molecular orientation. The three cyclo[n]carbon molecules have been chosen such that three different ring diameters are examined. Our results reveal a clear dependence of the harmonic yield on both molecular size and topology. Furthermore, varying the direction of the applied field with respect to the carbon ring affects the harmonic generation efficiency. The results indicate that an electric field oriented within the ring plane produces stronger harmonics. The efficiency of the carbon rings appears to be higher than that of the fullerene molecule. It seems that changing the propagation angle of the applied field in the fullerene molecule does not affect the harmonic generation, as this molecule is largely symmetric. These insights provide fundamental understanding and practical guidance for designing nanoscale materials with tunable ultrafast optical responses.</p>

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Influence of molecular structure and size of cyclic and spherical carbon allotropes on high-order harmonic generation efficiency: a TDDFT study

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月8日

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  • Vahid Darvishzadeh,
  • Saeed Batebi,
  • Hanif Hadipour

摘要

Among the variety of nanostructured materials, carbon allotropes play an important role. This study explores how molecular size and topology influence the HHG response of distinct carbon allotropes, including cyclic (cyclo[n]) and spherical (Cn) species using the density matrix method. Different structures lead to different harmonic polarizations depending on the geometric configuration of carbon atoms and molecular orientation. The three cyclo[n]carbon molecules have been chosen such that three different ring diameters are examined. Our results reveal a clear dependence of the harmonic yield on both molecular size and topology. Furthermore, varying the direction of the applied field with respect to the carbon ring affects the harmonic generation efficiency. The results indicate that an electric field oriented within the ring plane produces stronger harmonics. The efficiency of the carbon rings appears to be higher than that of the fullerene molecule. It seems that changing the propagation angle of the applied field in the fullerene molecule does not affect the harmonic generation, as this molecule is largely symmetric. These insights provide fundamental understanding and practical guidance for designing nanoscale materials with tunable ultrafast optical responses.