Publication

The interplay between structure and orbitals in the chemical bonding of graphite

2010
Journal Articles

Abstract

Recently, the dynamics of atomic distances and orbital charge in graphite has been investigated by ultra-fast electron diffraction, electron energy loss spectroscopy and transient optical absorption. A subtle interplay between structural motions and electronic degrees of freedom was found responsible for several peculiar behaviors like coherent phonon emission, photoinduced diamond formation, and graphene ablation. Here, we calculate ab initio the charge density of graphite, and observe its evolution during the above-mentioned structural distortions. The modifications of the electron energy loss and the optical spectra during c-axis compression and expansion are calculated and found in agreement with recent experiments. (C) 2010 Elsevier B.V. All rights reserved.

Official source

https://infoscience.epfl.ch/entities/publication/fb80135d-c748-42d3-9187-6cbeb50f7a48

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2010
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/fb80135d-c748-42d3-9187-6cbeb50f7a48

About this result

Related concepts (32)

Electron energy loss spectroscopy

Electron 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.

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.

Partial charge

In atomic physics, a partial charge (or net atomic charge) is a non-integer charge value when measured in elementary charge units. It is represented by the Greek lowercase delta (δ), namely δ− or δ+. Partial charges are created due to the asymmetric distribution of electrons in chemical bonds. For example, in a polar covalent bond like HCl, the shared electron oscillates between the bonded atoms. The resulting partial charges are a property only of zones within the distribution, and not the assemblage as a whole.

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The interplay between structure and orbitals in the chemical bonding of graphite

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