TY - JOUR
T1 - A charge density study of the intermetallic compound MgCu2 by the maximum entropy method
AU - Kubota, Y.
AU - Takata, M.
AU - Sakata, M.
AU - Ohba, T.
AU - Kifune, K.
AU - Tadaki, T.
PY - 2000/2/21
Y1 - 2000/2/21
N2 - The charge density distribution of the intermetallic compound MgCu2 is obtained by the maximum entropy method (MEM) from the synchrotron powder diffraction data. In the MEM charge density map, the overlap of electron densities was clearly observed between the neighbouring Cu atoms. This clearly shows that there is a rather strong covalent bond between Cu-Cu atoms. It is also found that the Cu-Cu bonding is along the very well known kagome net, which characterizes the Laves phase structure. At least, in the case of MgCu2, the kagomé network is the electronic network in reality rather than a geometrical concept to represent structural characteristics of Laves phase compounds.
AB - The charge density distribution of the intermetallic compound MgCu2 is obtained by the maximum entropy method (MEM) from the synchrotron powder diffraction data. In the MEM charge density map, the overlap of electron densities was clearly observed between the neighbouring Cu atoms. This clearly shows that there is a rather strong covalent bond between Cu-Cu atoms. It is also found that the Cu-Cu bonding is along the very well known kagome net, which characterizes the Laves phase structure. At least, in the case of MgCu2, the kagomé network is the electronic network in reality rather than a geometrical concept to represent structural characteristics of Laves phase compounds.
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U2 - 10.1088/0953-8984/12/7/309
DO - 10.1088/0953-8984/12/7/309
M3 - Article
AN - SCOPUS:0000606864
VL - 12
SP - 1253
EP - 1259
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
SN - 0953-8984
IS - 7
ER -