水素化シリコンクラスターの安定性と構造

抄録

The structure of crystalline Si is the well-known diamond structure, in which each atom is tetrahedrally coordinated; however, small clusters of Si have unusual “compact structures” similar to close packing of shperes. This paper discusse how stability and structure of small Si clusters are affected by hydrogenation.It is shown by growth experiments of Si_nH_x+ ions in an ion trap and ab initio theoretical calculations that Si_nH_x+, has two different stable structures. One of them is the bulk fragment structure whose dangling bonds are terminated by H atoms, while the other is the compact structure with almost no hydrogen. These results verify that the bulk-like structure is stabilized when the dangling bonds are terminated.