Structures of Silicon Clusters

Abstract

We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that Si 11 is an icosahedron with one missing cap, Si 12 is a complete icosahedron, Si 13 is a surface capped icosahedron, and Si 14 is a 4-4-4 layer structure with two caps. The characteristic feature of these clusters is that they are all surface.

Nanostructured silicon films obtained by neutral cluster depositions

“…[12][13][14][15][16][17] The existence of such compact structures has been found by Raman spectroscopy. 18 Among these isomeric forms, clusters can exhibit a metallic or a covalentlike character.…”

Structure and Relative Stability of Sin(n=10-16) Clusters

“…Consequently, searching the structure with global energy minimum becomes a difficult task. However, by combining the ab initio method with the molecular dynamics [6] simulated annealing technique [7] we can efficiently search the clusters configuration space and determine the ground state geometry [8,9]. We used this technique in all the calculations reported here.…”

Growth Pattern of Silicon Clusters

“…The structure of Si 12 is similar to Si 11 , consisting of a pentagon-pentagon anti-prism sandwich with face caps at the top and bottom [23,24]. This structure is highly spherical and each atom is five-fold coordinated.…”

“…As the size of the cluster grows, the number of structural isomers increases exponentially, with the result that searching the complete configuration space for the global potential energy minimum becomes a formidable task. However, by combining the tight-binding method with the molecular dynamics [22] simulated annealing technique we can efficiently search the cluster configuration space and determine the ground state geometry [23,24]. We used this TB-MD technique in all the calculations reported here.…”