Structure Determination of a New Molecular White‐Light Source

Abstract

The molecular structure of the white light generating amorphous material [(PhSn) 4 S 6 ] is investigated using X‐ray scattering coupled with a rigid molecular Reverse‐Monte‐Carlo (RMC) modeling approach. 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 intermediate‐range 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.