Atomic and electronic structure ofMo6S9−xIx nanowires

Abstract

Moybdenum-based subnanometre diameter nanowires are easy to synthesize and disperse,and they exhibit a variety of functional properties in which they are superior to otherone-dimensional materials. However, further progress in the understanding ofphysical properties and the development of new and specific applications have so farbeen impeded by the fact that their structure was not accurately known. Herewe report on a combination of systematic x-ray diffraction and extended x-rayabsorption fine structure experiments, and first-principles theoretical structurecalculations, which are used to determine the atomic skeletal structure of individualMo6S9−xIx (MoSIx) nanowires, their packing arrangement within bundles and their electronic band structure.From this work we conclude that the variations in functional properties appear to arisefrom different stoichiometry, not skeletal structure. A supplementary data file is availablefrom http://stacks.iop.org/0957-4484/16/1578