Difference between revisions of "Electron-density distribution"
KevinYager (talk | contribs) (Created page with "The '''electron-density distribution''' is the three-dimensional realspace density of the electrons in the material. Because electrons are quantum mechanics|quantum mech...") |
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| − | The '''electron-density distribution''' is the three-dimensional [[realspace]] | + | The '''electron-density distribution''' is the three-dimensional [[realspace]] arrangement of the electrons in the material. Because electrons are [[quantum mechanics|quantum mechanically]] [[wave packet|delocalized]], each electron occupies a 'fuzzy' region of space. The total electron density--the summation of the electron distribution for every electron in every atom--is thus inherently spread spatially; e.g a map of electron distribution will have diffuse boundaries. Nevertheless, when the electron distribution is visualized, it is often shown as a surface, representing an isosurface of constant electron-density. |
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| + | The exact electron-density distribution within a [[unit cell]] of a crystal can be reconstructed by carefully fitting the peak heights measured in an [[x-ray]] [[diffraction]] experiment ('structure solution'). | ||
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| + | The electron distribution at a larger scale can be similarly reconstructed by fitting small-angle [[scattering]] data ([[SAXS]] or [[GISAXS]]). In this case, one is probing the average electron-density distribution at the nanoscale, without resolving the exact arrangement of electron-distribution (atoms) within this nanostructure. | ||
==References== | ==References== | ||
* Mads R. V. Jørgensen, Venkatesha R. Hathwar, Niels Bindzus, Nanna Wahlberg, Yu-Sheng Chen, Jacob Overgaard and Bo B. Iversen [http://journals.iucr.org/m/issues/2014/05/00/lc5060/index.html Contemporary X-ray electron-density studies using synchrotron radiation] ''IUCrJ'' '''2014''' 1 (5), 267-280 [http://dx.doi.org/10.1107/S2052252514018570 doi: 10.1107/S2052252514018570] | * Mads R. V. Jørgensen, Venkatesha R. Hathwar, Niels Bindzus, Nanna Wahlberg, Yu-Sheng Chen, Jacob Overgaard and Bo B. Iversen [http://journals.iucr.org/m/issues/2014/05/00/lc5060/index.html Contemporary X-ray electron-density studies using synchrotron radiation] ''IUCrJ'' '''2014''' 1 (5), 267-280 [http://dx.doi.org/10.1107/S2052252514018570 doi: 10.1107/S2052252514018570] | ||
Revision as of 14:04, 16 December 2014
The electron-density distribution is the three-dimensional realspace arrangement of the electrons in the material. Because electrons are quantum mechanically delocalized, each electron occupies a 'fuzzy' region of space. The total electron density--the summation of the electron distribution for every electron in every atom--is thus inherently spread spatially; e.g a map of electron distribution will have diffuse boundaries. Nevertheless, when the electron distribution is visualized, it is often shown as a surface, representing an isosurface of constant electron-density.
The exact electron-density distribution within a unit cell of a crystal can be reconstructed by carefully fitting the peak heights measured in an x-ray diffraction experiment ('structure solution').
The electron distribution at a larger scale can be similarly reconstructed by fitting small-angle scattering data (SAXS or GISAXS). In this case, one is probing the average electron-density distribution at the nanoscale, without resolving the exact arrangement of electron-distribution (atoms) within this nanostructure.
References
- Mads R. V. Jørgensen, Venkatesha R. Hathwar, Niels Bindzus, Nanna Wahlberg, Yu-Sheng Chen, Jacob Overgaard and Bo B. Iversen Contemporary X-ray electron-density studies using synchrotron radiation IUCrJ 2014 1 (5), 267-280 doi: 10.1107/S2052252514018570
