TY - JOUR
T1 - Interactions of uranium atom with tetraketone complexes
AU - Sun, Q.
AU - Wang, Q.
AU - Shiokawa, Y.
AU - Kawazoe, Y.
PY - 2005/11/11
Y1 - 2005/11/11
N2 - Using first principles theory based on density functional formulation we have studied the interactions of uranium atom with tetraketone complexes used for all-uranium redox flow battery. The geometry and electronic structures are studied in detail. We found that uranium atom interacts strongly with tetraketone complexes, the interaction energy is more than 7.0 eV, and uranium atom acts as an electron acceptor with about 0.6 electrons transferred from tetraketone complexes, while uranium atom carries the magnetic moment of 2 μB.
AB - Using first principles theory based on density functional formulation we have studied the interactions of uranium atom with tetraketone complexes used for all-uranium redox flow battery. The geometry and electronic structures are studied in detail. We found that uranium atom interacts strongly with tetraketone complexes, the interaction energy is more than 7.0 eV, and uranium atom acts as an electron acceptor with about 0.6 electrons transferred from tetraketone complexes, while uranium atom carries the magnetic moment of 2 μB.
UR - http://www.scopus.com/inward/record.url?scp=27644526122&partnerID=8YFLogxK
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U2 - 10.1016/j.cplett.2005.09.006
DO - 10.1016/j.cplett.2005.09.006
M3 - Article
AN - SCOPUS:27644526122
SN - 0009-2614
VL - 415
SP - 243
EP - 245
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -