Local structure of As2O3 glass from first principles simulations

Abstract We model As 2 O 3 glass from the liquid state using ab initio molecular dynamics simulations and probe its atomic structure using various analyzing techniques. The model is almost free from coordination and chemical defects and has an average coordination number of 2.38. The AsO 3 pyramids are randomly connected via corner sharing to form the glass state. The glass network presents six membered hexagonal-like rings similar to those formed in the As 4 O 6 molecules but isolated or complete As 4 O 6 molecules do not exist. The glass state mainly consists of layer-like and incomplete As 4 O 6 -like structures.