Netsu Sokutei
Online ISSN : 1884-1899
Print ISSN : 0386-2615
ISSN-L : 0386-2615
Experimental Charge Density Distribution by the Maximum Entropy Method
Makoto SakataEiji NishiboriMasaki Takata
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2004 Volume 31 Issue 1 Pages 29-36

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Abstract
The accurate charge density studies by the Maximum Entropy Method (MEM) utilizing X-ray diffraction is outlined with some examples. The basic concept of the method is stated in some details. In addition, some experimental charge densities are given to demonstrate the usefulness of the method, such as endohedral metallofullerenes, metal hydride and intermetallic compounds. In La2@C80 metallofullerene case, the extraordinary charge density distribution is revealed, that is two La atoms form pentagonal dodecahedron charge density due to the hopping motion inside fullerene cage. In MgH2 metal hydride case, charge density peaks of hydrogen atoms are clearly found in MEM charge density map, whereas no such charge density peaks are found in direct Fourier charge density map.
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© Japan Society of Calorimetry and Thermal Analysis
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