Publication

Network transformation processes during oxidation of silicon

Alfredo Pasquarello
1999
Journal Articles

Abstract

Using density functional calculations in the generalized gradient approximation, the energetics of competing atomic processes occuring during the oxidation of silicon are evaluated. Simple molecular systems are used to model the breaking of Si-Si and Si-O bonds in the oxide. These calculations suggest that the breaking of Si-Si bonds and the formation of threefold coordinated O atoms are the most favourable transformation pathways of the bonding network of the oxide, in accord with the atomic processes observed during a recent first-principle molecular dynamics simulation.

Official source

https://infoscience.epfl.ch/entities/publication/908f4ba6-356b-42ad-b5ef-89295abb81ea

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Alfredo Pasquarello
1999
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/908f4ba6-356b-42ad-b5ef-89295abb81ea

About this result

Related concepts (32)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Local-density approximation

Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.

Molecular modelling

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.

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Network transformation processes during oxidation of silicon

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