Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Atomic form factorIn physics, the atomic form factor, or atomic scattering factor, is a measure of the scattering amplitude of a wave by an isolated atom. The atomic form factor depends on the type of scattering, which in turn depends on the nature of the incident radiation, typically X-ray, electron or neutron. The common feature of all form factors is that they involve a Fourier transform of a spatial density distribution of the scattering object from real space to momentum space (also known as reciprocal space).
Electron diffractionElectron diffraction refers to changes in the direction of electron beams due to interactions with atoms. Close to the atoms the changes are described as Fresnel diffraction; far away they are called Fraunhofer diffraction. The resulting map of the directions of the electrons far from the sample (Fraunhofer diffraction) is called a diffraction pattern, see for instance Figure 1. These patterns are similar to x-ray and neutron diffraction patterns, and are used to study the atomic structure of gases, liquids, surfaces and bulk solids.
Metallic bondingMetallic 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.
Electron energy loss spectroscopyElectron energy loss spectroscopy (EELS) is a form of electron microscopy in which a material is exposed to a beam of electrons with a known, narrow range of kinetic energies. Some of the electrons will undergo inelastic scattering, which means that they lose energy and have their paths slightly and randomly deflected. The amount of energy loss can be measured via an electron spectrometer and interpreted in terms of what caused the energy loss.
GrapheneGraphene (ˈgræfiːn) is an allotrope of carbon consisting of a single layer of atoms arranged in a hexagonal lattice nanostructure. The name is derived from "graphite" and the suffix -ene, reflecting the fact that the graphite allotrope of carbon contains numerous double bonds. Each atom in a graphene sheet is connected to its three nearest neighbors by σ-bonds and a delocalised π-bond, which contributes to a valence band that extends over the whole sheet.
CrystalA crystal or crystalline solid is a solid material whose constituents (such as atoms, molecules, or ions) are arranged in a highly ordered microscopic structure, forming a crystal lattice that extends in all directions. In addition, macroscopic single crystals are usually identifiable by their geometrical shape, consisting of flat faces with specific, characteristic orientations. The scientific study of crystals and crystal formation is known as crystallography.
Structure factorIn condensed matter physics and crystallography, the static structure factor (or structure factor for short) is a mathematical description of how a material scatters incident radiation. The structure factor is a critical tool in the interpretation of scattering patterns (interference patterns) obtained in X-ray, electron and neutron diffraction experiments. Confusingly, there are two different mathematical expressions in use, both called 'structure factor'.
Allotropes of carbonCarbon is capable of forming many allotropes (structurally different forms of the same element) due to its valency. Well-known forms of carbon include diamond and graphite. In recent decades, many more allotropes have been discovered and researched, including ball shapes such as buckminsterfullerene and sheets such as graphene. Larger-scale structures of carbon include nanotubes, nanobuds and nanoribbons. Other unusual forms of carbon exist at very high temperatures or extreme pressures.
Nuclear structureUnderstanding the structure of the atomic nucleus is one of the central challenges in nuclear physics. Semi-empirical mass formula The liquid drop model is one of the first models of nuclear structure, proposed by Carl Friedrich von Weizsäcker in 1935. It describes the nucleus as a semiclassical fluid made up of neutrons and protons, with an internal repulsive electrostatic force proportional to the number of protons. The quantum mechanical nature of these particles appears via the Pauli exclusion principle, which states that no two nucleons of the same kind can be at the same state.
