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<p>This study investigates the influence of irra-diation-induced point defects: single vacancies, divacancies, and Stone-Wales defects on the electronic properties of carbon fullerenes (C<sub>60</sub>, C<sub>240</sub>, C<sub>540</sub>) and carbon nano-onions (C<sub>60</sub>@C<sub>240</sub>, C<sub>240</sub>@C<sub>540</sub>, C<sub>60</sub>@C<sub>240</sub>@C<sub>540</sub>). Using the Density Functional Tight Binding (DFTB) method, geometries were optimized, and defect formation energies were calculated. Key electronic properties, including density of states (DOS), charge density differences, HOMO-LUMO gaps, and electron diffusion pathways, were analyzed. Results reveal that defects significantly alter electronic states and structural stability, with divacancies near pentagonal regions driving geometric transformations. This work provides a computational framework for understanding radiation-induced defect dynamics in carbon nanomaterials, offering insights for applications in nanotechnology and materials science.</p>

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Computational analysis of electronic properties of carbon nano-onions and fullerenes with point defects

  • 期刊论文

  • 发表日期：

    2026年4月23日

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  • Susana Margarita Montesino Castillo,
  • Ronaldo R. Méndez Hernández,
  • Daniel Codorniú Pujals,
  • Maykel Márquez Mijares

摘要

This study investigates the influence of irra-diation-induced point defects: single vacancies, divacancies, and Stone-Wales defects on the electronic properties of carbon fullerenes (C60, C240, C540) and carbon nano-onions (C60@C240, C240@C540, C60@C240@C540). Using the Density Functional Tight Binding (DFTB) method, geometries were optimized, and defect formation energies were calculated. Key electronic properties, including density of states (DOS), charge density differences, HOMO-LUMO gaps, and electron diffusion pathways, were analyzed. Results reveal that defects significantly alter electronic states and structural stability, with divacancies near pentagonal regions driving geometric transformations. This work provides a computational framework for understanding radiation-induced defect dynamics in carbon nanomaterials, offering insights for applications in nanotechnology and materials science.