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.
Nonempirical cluster-model study of the relaxation of (111) surfaces of carbon, silicon and germanium.
MINICHINO, Camilla;
1990-01-01
Abstract
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:
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