All-electron and pseudopotential nonempirical Hartree-Fock computations were performed on mol. systems designed to model the (111) surface of diamond-like crystals (C, Si, Ge). The computations were performed using a no. of basis sets and agreed in forecasting in a lowering in the relaxation of the surface when going from C to Si and Ge. Inclusion of polarization functions is mandatory for quant. studies, but general trends are also reproduced at the minimal basis set level.
File in questo prodotto:
Non ci sono file associati a questo prodotto.