Publication

First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure

Alfredo Pasquarello
2000
Journal Articles

Abstract

Using a first-principles approach, we assign N 1s core-level shifts at ammonium exposed Si(001)2x1 surfaces to definite bonding configurations of N atoms. Model structures are obtained by fully relaxing the atomic positions of N atoms in different bonding configurations. Calculated values of N 1s core-level shifts of N-Si-3, N-Si2H, and N-SiH2 structural units show a linear dependence on the number of nearest-neighbor H atoms, in good agreement with data from photoemission experiments. Our results support the picture in which NH3 is adsorbed dissociatively as NH2 and H. (C) 2000 American Institute of Physics. [S0003-6951(00)00305-3].

Official source

https://infoscience.epfl.ch/entities/publication/f866a377-f803-441b-9893-3894b215413a

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Alfredo Pasquarello
2000
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/f866a377-f803-441b-9893-3894b215413a

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).

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.

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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First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure

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