Dielectric tensor of tetracene single crystals: The effect of anisotropy on polarized absorption and emission spectra

Tavazzi, S.; Raimondo, L.; Silvestri, L.; Spearman, P.; Camposeo, A.; Polo, M.; Pisignano, D.

doi:doi:10.1063/1.2897436

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Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface

The dissociation of hydrogen on a Pt(111) surface covered with a p(2×2) oxygen phase was investigated using quasiclassical, six-dimensional molecular dynamics. The potential energy surface (PES) used in these simulations was obtained by an iterative novelty sampling algorithm. Compared to molecular beam experiments performed under similar conditions, the simulations give an accurate prediction of the reaction probability via a direct dissociation pathway. When compared to previously reported re...

Surface relaxation in water clusters: Evidence from theoretical analysis of the oxygen 1s photoelectron spectrum

We present a theoretical interpretation of the oxygen 1s photoelectron spectrum published by Öhrwall et al. [J. Chem. Phys. 123, 054310 (2005)] . A water cluster that contains 200 molecules was simulated at 215 K using the polarizable AMOEBA force field. The force field predicts longer O⋯O distances at the cluster surface than in the bulk. Comparisons to ab initio molecular dynamics (MD) simulations indicate that the force field underestimates the degree of surface relaxation. By comparing clu...

The full UV-visible dielectric tensor and the corresponding directions of the principal axes of triclinic tetracene crystals are reported as deduced either by polarized absorption and ellipsometry measurements or by calculations based on the molecular and crystallographic data. The results allow the attribution of the polarized bands observed in both absorption and photoluminescence emission spectra. In particular, the spectral line shape and polarization of the emission are found to depend on the sample thickness, and the effect is attributed to the modification of the state of polarization of the emitted light during its propagation inside the crystal. Indeed, the directions of polarization of the lowest optical transitions and the directions of the principal axes of the dielectric tensor are demonstrated not to coincide, in contrast to the assumptions typically made in the literature, thus causing the mixed transverse/longitudinal character of light propagation.

Article Outline

INTRODUCTION
EXPERIMENTAL
RESULTS AND DISCUSSION
1. Dielectric tensor
2. Emission properties
CONCLUSIONS

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KEYWORDS and PACS

Keywords

ellipsometry, light polarisation, organic compounds, photoluminescence

PACS

78.55.Kz

Solid organic materials
78.20.Ci

Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)

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http://link.aip.org/link/doi/10.1063/1.2897436

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0021-9606 (print)

1089-7690 (online)

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American Institute of Physics

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