1. Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M = Fe, Cu or Mn).
- Author
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Schwarz, Stefanie Camile, Tonel, Mariana Zancan, Zanella, Ivana, and Fagan, Solange Binotto
- Subjects
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METAL phthalocyanines , *COPPER , *DENSITY functional theory , *IRON clusters , *GRAPHENE , *SURFACE interactions , *PHYSISORPTION - Abstract
Metallo-phthalocyanines (MPcs) are macrocycles of synthetic origin that are highly conjugated and planar, with high absorption in the ultraviolet–visible region. When combined with nanomaterials such as graphene, they offer the possibility of developing systems for nanobiotechnology. In this work, the modifications arising from the incorporation of the transition metals Fe, Mn, and Cu into the Pc structure, forming MPcs, are evaluated using first principles calculations. These metals are observed to interact strongly with Pc to form stable complexes. The interaction of graphene with MPc was then studied to understand the energetic, magnetic, and structural properties of these structures, which may help in the use of these nanomaterials in future biomedical applications. From the results, we can observe that depending on the metal introduced into MPc, different values are found for the charge transfer and spin polarisation between the systems; however, each complex shows weak interaction between graphene and MPc, suggesting physical adsorption. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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