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A structure-property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysis.
Phys Chem Chem Phys ; 19(3): 2322-2331, 2017 Jan 18.
Artigo em Inglês | MEDLINE | ID: mdl-28054686
To reveal a new structure-property relationship regarding the nonlinear optical (NLO) properties of fullerenes that are associated with gamma (γ) density, fullerenes I (C40, C50, C60 and C70), whose heights range from 4.83 to 7.96 Å, and II (C24, C36, C48 and C72), whose widths range from 4.45 to 8.22 Å, have been the research objects. Calculation of their geometric and electronic structures, absorption spectra, and the second hyperpolarizability (γ) and the γ density analysis have been performed. It is found that the electronic spatial extent and the polarizability (α) value increase linearly as the fullerenes increase by every 12 carbon atoms. Similarly, the γ values are also proportional to the fullerene size. It is worth noting that the relative magnitude of γxxxx and γzzzz was exactly consistent with that of the width and height of fullerenes. The analysis of γ density provides the essential reason for this result, that is, the magnitude of the contribution to γ values associated with γ densities is proportional to the density amplitudes multiplied by the distance between them. Larger fullerenes possess larger density amplitudes and longer distances, resulting in larger γ values with respect to smaller fullerenes. This work presents a new structure-property interplay between the width and height of the fullerenes and their second hyperpolarizability γ. Moreover, the γ density analysis provides a new insight to explore the nature of the relationship between the structure and the NLO properties.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: Phys Chem Chem Phys Assunto da revista: Biofísica / Química Ano de publicação: 2017 Tipo de documento: Artigo