Publication

Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation

Alfredo Pasquarello
2002
Journal Articles

Abstract

First-principles total energy calculations are carried out to investigate the relative energetics of several neutral oxygen species in alpha-quartz and amorphous SiO2. We considered both atomic and molecular oxygen, as interstitial and network species. The interstitial O-2 molecule is found to be the most stable oxygen species, both in alpha-quartz and amorphous SiO2. The formation energy of the interstitial O-2 molecule shows a strong correlation with the size of the interstitial void, strongly decreasing for increasing cage sizes. (C) 2002 Elsevier Science Ltd. All rights reserved.

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https://infoscience.epfl.ch/entities/publication/38623228-90a0-4e51-acac-942a8d74a8ef

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Alfredo Pasquarello
2002
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/38623228-90a0-4e51-acac-942a8d74a8ef

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.

Ozone–oxygen cycle

The ozone–oxygen cycle is the process by which ozone is continually regenerated in Earth's stratosphere, converting ultraviolet radiation (UV) into heat. In 1930 Sydney Chapman resolved the chemistry involved. The process is commonly called the Chapman cycle by atmospheric scientists. Most of the ozone production occurs in the tropical upper stratosphere and mesosphere. The total mass of ozone produced per day over the globe is about 400 million metric tons.

Correlation

In statistics, correlation or dependence is any statistical relationship, whether causal or not, between two random variables or bivariate data. Although in the broadest sense, "correlation" may indicate any type of association, in statistics it usually refers to the degree to which a pair of variables are linearly related. Familiar examples of dependent phenomena include the correlation between the height of parents and their offspring, and the correlation between the price of a good and the quantity the consumers are willing to purchase, as it is depicted in the so-called demand curve.

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Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation

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