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

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Title: Computational analysis of electronic properties of carbon nano-onions and fullerenes with point defects.
Authors: Montesino Castillo, Susana Margarita1 (AUTHOR) susanamontesinocastillo@gmail.com, Méndez Hernández, Ronaldo R.1 (AUTHOR) ronaldo.mendez@instec.cu, Codorniú Pujals, Daniel1 (AUTHOR) dcodorniu@instec.cu, Márquez Mijares, Maykel1 (AUTHOR) mmarquez@instec.cu
Source: Journal of Nanoparticle Research. May2026, Vol. 28 Issue 5, p1-14. 14p.
Subjects: Point defects, Fullerenes, Electronic materials, Irradiation, Computational chemistry, Nanostructured materials
Abstract: 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. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract: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. [ABSTRACT FROM AUTHOR]
ISSN:13880764
DOI:10.1007/s11051-026-06642-w