Concavity effects on the optical properties of aromatic hydrocarbons (2013)
- Authors:
- Autor USP: CALDAS, MARILIA JUNQUEIRA - IF
- Unidade: IF
- Subjects: GRAFENO; ESTRUTURA DOS MATERIAIS
- Language: Inglês
- Abstract: We study the modifications on the ground and excited state properties of polycyclic aromatic hydrocarbons (PAHs), induced by the variation of concavity and p-connectivity. Inspired by experimentally feasible systems, we study three series of PAHs, from H-saturated graphene flakes to geodesic buckybowls, related to the formation of fullerene C60 and C50-carbon nanotube caps. Working within the framework of quantum chemistry semi-empirical methods AM1 and ZINDO/S, we find that the interplay between concavity and p-connectivity shifts the bright optical lines to higher energies, and introduces symmetry-forbidden dark excitations at low energy. A generally good agreement with the available experimental data supports our results, which can be viewed as the basis for designing optical properties of novel curved aromatic molecules.
- Imprenta:
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ABNT
COCCHI, Caterina et al. Concavity effects on the optical properties of aromatic hydrocarbons. . São Paulo: Instituto de Física, Universidade de São Paulo. Disponível em: http://lanl.arxiv.org/pdf/1306.2766v1.pdf. Acesso em: 19 abr. 2024. , 2013 -
APA
Cocchi, C., Prezzi, D., Ruini, A., Caldas, M. J., Fasolino, A., & Molinari, E. (2013). Concavity effects on the optical properties of aromatic hydrocarbons. São Paulo: Instituto de Física, Universidade de São Paulo. Recuperado de http://lanl.arxiv.org/pdf/1306.2766v1.pdf -
NLM
Cocchi C, Prezzi D, Ruini A, Caldas MJ, Fasolino A, Molinari E. Concavity effects on the optical properties of aromatic hydrocarbons [Internet]. 2013 ;[citado 2024 abr. 19 ] Available from: http://lanl.arxiv.org/pdf/1306.2766v1.pdf -
Vancouver
Cocchi C, Prezzi D, Ruini A, Caldas MJ, Fasolino A, Molinari E. Concavity effects on the optical properties of aromatic hydrocarbons [Internet]. 2013 ;[citado 2024 abr. 19 ] Available from: http://lanl.arxiv.org/pdf/1306.2766v1.pdf - Caracteristicas da estrutura e da circulacao das aguas da plataforma continental entre cabo frio e ilha de santa catarina em janeiro de 1968
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