Structure and stability of silicon nanoclusters passivated by hydrogen and oxygen: evolutionary algorithm and first- principles study

Abstract

We investigate the structural and thermodynamical properties of small silicon clusters. Using the graph theory applied to previously obtained structures of Si10H2m clusters we trace the connection between geometry and passivation degree. The existing data on these clusters and structures of Si10O4n clusters obtained here using evolutionary calculations allowed to analyze the features of Si10H2m clusters in hydrogen atmosphere and Si10O4n clusters in oxygen atmosphere. We have shown the basic differences between structures and thermodynamical properties of silicon clusters, passivated by hydrogen and silicon oxide clusters.