Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results

Tight-binding transferable parameters are created to reproduce ab initio energies of hydrogen-terminated Si-nanocrystals in order to extend the study of electronic and 0th order optical properties, through the HOMO-LUMO energy gap, to other larger or less symmetric silicon nanocrystals. For practical reasons the study is restricted to clusters where each Si atom has either three or no H neighbors. Results obtained so far are promising for future improvements and extensions to other systems.