Concavity effects on the optical properties of aromatic hydrocarbons (2013)
- USP affiliated authors: CALDAS, MARILIA JUNQUEIRA - IF
- USP Schools: 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.
ABNTCOCCHI, Caterina; PREZZI, Deborah; RUINI, Alice; et al. Concavity effects on the optical properties of aromatic hydrocarbons. [S.l: s.n.], 2013.
APACocchi, C., Prezzi, D., Ruini, A., Caldas, M. J., Fasolino, A., & Molinari, E. (2013). Concavity effects on the optical properties of aromatic hydrocarbons. São Paulo.
NLMCocchi C, Prezzi D, Ruini A, Caldas MJ, Fasolino A, Molinari E. Concavity effects on the optical properties of aromatic hydrocarbons. 2013 ;
VancouverCocchi C, Prezzi D, Ruini A, Caldas MJ, Fasolino A, Molinari E. Concavity effects on the optical properties of aromatic hydrocarbons. 2013 ;
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