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.
1990
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11563/2582
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