Structure Of Small Hydrogenated Silicon Clusters: Global Search Of Low-Energy States

Quantum-chemical calculations of the SinHm clusters structure are carried out for n = 6-16 and wide range of hydrogen content. The low-energy states are found using a procedure which allows to construct a wide row of qualitatively different structures and reveals a number of local minima for each structural type. General structural peculiarities of SinHm, which appear for the clusters containing more than 12 silicon atoms, are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.