Theoretical study of an amorphous chalcogenide surface

The structure of amorphous surfaces is a challenging frontier yet to be thoroughly explored. Standard surface characterization techniques like STM are difficult to apply to these surfaces. We have studied GeSe2 glass surfaces using first principle methods in a slab geometry. The glass surfaces are obtained by quenching a slab of an equilibrated liquid. We have found that these surfaces are well characterized by the distribution of rings. A detailed study of ring formation and associated properties is presented. We also briefly describe the electronic/optical and vibrational structure of these surfaces. (C) 2008 Elsevier B.V. All rights reserved.