화학공학소재연구정보센터
Chemical Physics Letters, Vol.575, 97-100, 2013
Investigation of bonding within ab initio models of GeAsSe glasses
A study is presented into the structural details of ab initio molecular dynamics simulations of GeAsSe chalcogenide glasses with ideal stoichiometry over a range of mean coordination numbers (MCN). The structural variability dependence upon initial starting structure, robustness of the 8-N rule and trends in the dominant bonding environments are investigated and compared to recently published models. (C) 2013 Elsevier B. V. All rights reserved.