Embedding methods specifically designed to treat large molecules with bulky ligands or in polar solvents are used to describe the electronic structure of point defects in the covalently bonded solids SiO2, Si3N4, and Si2N2O. The mechanical relaxation of the lattice around a given defect, in particular an anion vacancy or interstitial, is described using the ONIOM approach where the system is partitioned in two regions, the local defect treated at the gradient corrected DFT level, and the surrounding matrix treated with a semiempirical Hamiltonian. In this way clusters of 100 atoms and more are used to describe a portion of the solid of 10-15 A of diameter. The long-range lattice polarization induced by a charged defect, a charged oxygen vacancy or a proton bound to O or N atoms, is estimated by means of the isodensity polarized continuum model, IPCM, and compared with the approximate Born's formula. The two simplified embedding schemes provide a simple way to improve cluster models of neutral and charged defects in covalent materials. (C) 2000 American Institute of Physics. [S0021- 9606(00)71047-6]

Erbetta, D., Ricci, D., Pacchioni, G. (2000). Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics. THE JOURNAL OF CHEMICAL PHYSICS, 113(23), 10744-10752 [10.1063/1.1323957].

Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics

Pacchioni, G
2000

Abstract

Embedding methods specifically designed to treat large molecules with bulky ligands or in polar solvents are used to describe the electronic structure of point defects in the covalently bonded solids SiO2, Si3N4, and Si2N2O. The mechanical relaxation of the lattice around a given defect, in particular an anion vacancy or interstitial, is described using the ONIOM approach where the system is partitioned in two regions, the local defect treated at the gradient corrected DFT level, and the surrounding matrix treated with a semiempirical Hamiltonian. In this way clusters of 100 atoms and more are used to describe a portion of the solid of 10-15 A of diameter. The long-range lattice polarization induced by a charged defect, a charged oxygen vacancy or a proton bound to O or N atoms, is estimated by means of the isodensity polarized continuum model, IPCM, and compared with the approximate Born's formula. The two simplified embedding schemes provide a simple way to improve cluster models of neutral and charged defects in covalent materials. (C) 2000 American Institute of Physics. [S0021- 9606(00)71047-6]
Articolo in rivista - Articolo scientifico
silice, difetti
English
2000
113
23
10744
10752
none
Erbetta, D., Ricci, D., Pacchioni, G. (2000). Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics. THE JOURNAL OF CHEMICAL PHYSICS, 113(23), 10744-10752 [10.1063/1.1323957].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/214
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