Publication

Oxygen species in SiO2: a first-principles investigation

Alfredo Pasquarello
2001
Journal Articles

Abstract

Using a density functional approach, we determine the relative stability of various oxygen species in alpha -quartz. We considered interstitial species in the form of atomic and molecular oxygen, as well as network species, such as peroxyl and ozonyl link-ages. The interstitial molecular oxygen species is found to be the most stable one. The ozonyl link-age lies higher in energy by 1.0 eV. Dissociation of the interstitial O-2 molecule into two peroxyl linkages or into two interstitial oxygen species occurs at even higher energies (1.6 and 3.2 eV respectively). These results favor a long-range diffusion mechanism based on the interstitial O-2 molecule. (C) 2001 Elsevier Science B.V. All rights reserved.

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https://infoscience.epfl.ch/entities/publication/e6672328-7a0e-446c-902a-737f434b82a7

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Alfredo Pasquarello
2001
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/e6672328-7a0e-446c-902a-737f434b82a7

About this result

Related concepts (32)

Oxygen

Oxygen is the chemical element with the symbol O and atomic number 8. It is a member of the chalcogen group in the periodic table, a highly reactive nonmetal, and an oxidizing agent that readily forms oxides with most elements as well as with other compounds. Oxygen is Earth's most abundant element, and after hydrogen and helium, it is the third-most abundant element in the universe. At standard temperature and pressure, two atoms of the element bind to form dioxygen, a colorless and odorless diatomic gas with the formula O2.

Oxygen toxicity

Oxygen toxicity is a condition resulting from the harmful effects of breathing molecular oxygen (O2) at increased partial pressures. Severe cases can result in cell damage and death, with effects most often seen in the central nervous system, lungs, and eyes. Historically, the central nervous system condition was called the Paul Bert effect, and the pulmonary condition the Lorrain Smith effect, after the researchers who pioneered the discoveries and descriptions in the late 19th century.

Peroxide

In chemistry, peroxides are a group of compounds with the structure , where R is any element. The group in a peroxide is called the peroxide group or peroxy group (sometimes called peroxo group or peroxyl group). The nomenclature is somewhat variable, and the term was introduced by Thomas Thomson in 1804 for an oxide with the greatest quantity of oxygen. The most common peroxide is hydrogen peroxide (), colloquially known simply as "peroxide". It is marketed as solutions in water at various concentrations.

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Oxygen species in SiO2: a first-principles investigation

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