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

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:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

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

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact