3 years ago

Structure Determination of a New Molecular White‐Light Source (Phys. Status Solidi B 11/2018)

Benjamin D. Klee, Eike Dornsiepen, Jens R. Stellhorn, Benedict Paulus, Shinya Hosokawa, Stefanie Dehnen, Wolf-Christian Pilgrim

Abstract

Recently, a novel class of white‐light generating amorphous materials has been reported: By illuminating a powder sample of [(PhSn)4S6] with infrared laser light, the emission of a highly directional white‐light spectrum can be achieved, but the mechanism and theoretical background of this previously unknown effect is still unclear. The molecular structure of the white‐light generating amorphous material [(PhSn)4S6] is investigated using X‐ray scattering coupled with a rigid molecular Reverse‐Monte‐Carlo (RMC) modeling approach (see article no. 1800083 by Klee et al.). For this, an existing RMC program is modified to treat molecules in a constrained fashion and to prepare the necessary molecular starting configurations in cases where no crystal structure is available. Experimental proof for an adamantane‐like molecule structure is found. The intermediaterange structure is analyzed, indicating a strong preference for distinct cluster orientations. It is shown that rigid molecular RMC simulations are feasible for structure analysis without using force fields.

Publisher URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.201870138

DOI: 10.1002/pssb.201870138

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