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

Abstract

Ab initio molecular dynamics simulated annealing technique coupled with density functional theory in the local density approximation implemented in Spanish initiative for electronic simulations with thousands of atoms method is employed to search the ground state geometries of silicon clusters containing 10-16 atoms. We found a number of new isomers which are not previously reported. The atoms in all these clusters exhibit pronounced preference for residing on the surface. The binding energies increase while the highest occupied-lowest unoccupied molecular orbital gap generally decreases with the increase in clusters size.

Silicon Nanocrystals Synthesized from Silicon Tetrachloride Using Electron Beam Reduction Reaction#

“…There are several calculation results on the structure and relative stability of silicon clusters. [35][36][37][38] Although the calculation methods are different, if we choose a proper calculation method to obtain coherent calculation results, the Gibbs free energy of silicon cluster formation reaction may show the same trend. Figure 4(a) shows that the ΔG values of the silicon cluster formation reaction decrease as the number of silicon atoms is increased, indicating that the silicon cluster formation reaction by direct reaction of SiCl 4 and IPA radical is spontaneous.…”