Publication

First principles study of substoichiometric germanium oxides

Alfredo Pasquarello
2009
Journal Articles

Abstract

Using density functional calculations, we studied substoichiometric Ge oxides through a series of crystalline models representing the various oxidation states. We evaluated deviations with respect to a bond-energy description in terms of penalty energies for intermediate oxidation states of Ge. Corresponding bond length variations and band gaps are also given. The calculated penalty energies are significantly lower than for Si indicating higher stability of the substoichiometric phase at Ge/GeO2 interfaces compared to Si/SiO2 interfaces. (C) 2009 Elsevier B.V. All rights reserved.

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https://infoscience.epfl.ch/entities/publication/d3e9ab91-e95f-4660-87fa-84af8b3ce133

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Alfredo Pasquarello
2009
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/d3e9ab91-e95f-4660-87fa-84af8b3ce133

About this result

Related concepts (32)

Ionic bonding

Ionic bonding is a type of chemical bonding that involves the electrostatic attraction between oppositely charged ions, or between two atoms with sharply different electronegativities, and is the primary interaction occurring in ionic compounds. It is one of the main types of bonding, along with covalent bonding and metallic bonding. Ions are atoms (or groups of atoms) with an electrostatic charge. Atoms that gain electrons make negatively charged ions (called anions). Atoms that lose electrons make positively charged ions (called cations).

Bond energy

In chemistry, bond energy (BE), also called the mean bond enthalpy or average bond enthalpy is a measure of bond strength in a chemical bond. IUPAC defines bond energy as the average value of the gas-phase bond-dissociation energy (usually at a temperature of 298.15 K) for all bonds of the same type within the same chemical species. The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D).

Chemical bond

A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.

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