How Big Does a Si Nanocluster Favor Bulk Bonding Geometry?
writer：WH Yang，WC Lu，CZ Wang，KM Ho
keywords：SIZED SILICON CLUSTERS; RELATIVE STABILITY; GROWTH-PATTERNS; PLANE-WAVE; TRANSITION; SI-45
source：期刊
specific source：JOURNAL OF PHYSICAL CHEMISTRY C
Issue time：2016年
Low-energy structures of Silicon nanoclusters (NCs) at the size about 220 atoms were studied using tight-binding and first-principles calculations. The structures including bulk-like, icosahedral, bucky diamond, and onion-like structures have been extensively investigated. The results showed that the bulk-like structures, are energetically favorable for the Si-220 NCs. Our calculations'''''''' also showed that although the icosahedral structure is energetically competitive with the bulk-like structures at the special size of 220 atoms, the bulk-like structures are more robust as the number of atoms varies. We also studied the structure energy trend for Si NCs as the function of cluster size and the structural transition to bulk-like motif occur at the size range of 173-215 atoms.