The predicted structure of CuF
A project that ‘bubbled along in the background’ not only contradicts the inorganic textbooks, but also suggests a new material for photochemical applications. In fact, Aron Walsh from the University of Bath, UK, who worked on the calculations, describes cuprous fluoride as the ‘missing semi-conductor’ between zinc oxide and gallium nitride.
Open your inorganic text book and look up CuF – you’ll be told either it doesn’t exist, or that it was synthesised in 1933 and has a sphalerite structure. That’s what Walsh and his co-workers discovered when they were trying to do a systematic review of crystal types and what compounds form them. But modelling the compound in this structure showed that it wasn’t stable; they couldn’t explain why CuF would form the structure reported and so they did a little digging.
Read the full article in Chemistry World
Link to journal article
Prediction on the existence and chemical stability of cuprous fluoride
Aron Walsh, C. Richard A. Catlow, Raimondas Galvelis, David O. Scanlon, Florian Schiffmann, Alexey A. Sokol and Scott M. Woodley
Chem. Sci., 2012, Advance Article, DOI: 10.1039/C2SC20321A, Edge Article
