Publication

Interpretation of N 1s core-level shifts at nitrided Si(001)-SiO2 interfaces: A first-principles study

Alfredo Pasquarello
2001
Conference Papers

Abstract

We use a first-principles approach to fully relax a variety of model structures of nitrided Si(001)-SiO2 interfaces and to compute the corresponding N 1s core-level shifts. We establish a relationship between the N atoms positions and bonding configurations and their 1s core-level shifts. Finally, we provide a scheme for the interpretation of experimental photoemission spectra in terms of the bonding environment of the N atoms.

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Alfredo Pasquarello
2001
Conference Papers

Abstract

Official source

Related concepts (28)

Metallic bonding

Metallic bonding is a type of chemical bonding that arises from the electrostatic attractive force between conduction electrons (in the form of an electron cloud of delocalized electrons) and positively charged metal ions. It may be described as the sharing of free electrons among a structure of positively charged ions (cations). Metallic bonding accounts for many physical properties of metals, such as strength, ductility, thermal and electrical resistivity and conductivity, opacity, and luster.

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).

Covalent bond

A covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding.

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Interpretation of N 1s core-level shifts at nitrided Si(001)-SiO2 interfaces: A first-principles study

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