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Two-dimensional electron gas at noble-metal surfaces

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Local-density approximation

Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.

Jellium

Jellium, also known as the uniform electron gas (UEG) or homogeneous electron gas (HEG), is a quantum mechanical model of interacting electrons in a solid where the positive charges (i.e. atomic nuclei) are assumed to be uniformly distributed in space; the electron density is a uniform quantity as well in space. This model allows one to focus on the effects in solids that occur due to the quantum nature of electrons and their mutual repulsive interactions (due to like charge) without explicit introduction of the atomic lattice and structure making up a real material.

Surface reconstruction

Surface reconstruction refers to the process by which atoms at the surface of a crystal assume a different structure than that of the bulk. Surface reconstructions are important in that they help in the understanding of surface chemistry for various materials, especially in the case where another material is adsorbed onto the surface. In an ideal infinite crystal, the equilibrium position of each individual atom is determined by the forces exerted by all the other atoms in the crystal, resulting in a periodic structure.

Low-energy electron diffraction

Low-energy electron diffraction (LEED) is a technique for the determination of the surface structure of single-crystalline materials by bombardment with a collimated beam of low-energy electrons (30–200 eV) and observation of diffracted electrons as spots on a fluorescent screen. LEED may be used in one of two ways: Qualitatively, where the diffraction pattern is recorded and analysis of the spot positions gives information on the symmetry of the surface structure.

Electron

The electron (_Electron or _beta-) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum (spin) of a half-integer value, expressed in units of the reduced Planck constant, ħ.

Crystal twinning

Crystal twinning occurs when two or more adjacent crystals of the same mineral are oriented so that they share some of the same crystal lattice points in a symmetrical manner. The result is an intergrowth of two separate crystals that are tightly bonded to each other. The surface along which the lattice points are shared in twinned crystals is called a composition surface or twin plane. Crystallographers classify twinned crystals by a number of twin laws. These twin laws are specific to the crystal structure.

Interstitial defect

In materials science, an interstitial defect is a type of point crystallographic defect where an atom of the same or of a different type, occupies an interstitial site in the crystal structure. When the atom is of the same type as those already present they are known as a self-interstitial defect. Alternatively, small atoms in some crystals may occupy interstitial sites, such as hydrogen in palladium.

Impurity

In chemistry and materials science, impurities are chemical substances inside a confined amount of liquid, gas, or solid, which differ from the chemical composition of the material or compound. Firstly, a pure chemical should appear thermodynamically in at least one chemical phase and can also be characterized by its one-component-phase diagram. Secondly, practically speaking, a pure chemical should prove to be homogeneous (i.e., will show no change of properties after undergoing a wide variety of consecutive analytical chemical procedures).

Crystal structure

In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure.

Crystallographic defect

A crystallographic defect is an interruption of the regular patterns of arrangement of atoms or molecules in crystalline solids. The positions and orientations of particles, which are repeating at fixed distances determined by the unit cell parameters in crystals, exhibit a periodic crystal structure, but this is usually imperfect. Several types of defects are often characterized: point defects, line defects, planar defects, bulk defects. Topological homotopy establishes a mathematical method of characterization.