TY - JOUR
T1 - Giant motion of La atom inside C82 cage
AU - Nishibori, Eiji
AU - Takata, Masaki
AU - Sakata, Makoto
AU - Tanaka, Hiroshi
AU - Hasegawa, Masaki
AU - Shinohara, Hisanori
N1 - Funding Information:
We thank N. Sakabe and N. Watanabe for their experimental help at Photon Factory. We also thank S. Nagase and K. Kobayashi for valuable discussion. This work has been supported by the Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan, the Advanced Processes Research for the Future Program of JSPS, the TARA Sakabe Project, the Nippon Sheet Glass Foundation for Materials Science and Engineering, the Kurata Foundation, the Iketani Science and Technology Foundation and the Sumitomo Foundation.
PY - 2000/11/17
Y1 - 2000/11/17
N2 - An anomalous charge density distribution of La atom encapsulated in a C82 cage has been revealed for La@C82 by the maximum entropy method (MEM)/Rietveld analysis using synchrotron powder diffraction data. The obtained La atom charge density shows a feature almost like a bowl or a hemisphere, suggesting that the La atom has a giant motion (large amplitude motion) inside the C82 cage at room temperature. From the obtained MEM charge density, the main results are (1) the cage structure of La@C82 (I) has C2V symmetry; (2) La atom locates at an off-centered position adjacent to a six-membered ring of the carbon cage; (3) the nearest La-C distance is 2.55(8) Å and (4) the amount of charge transfer from the La atom to the carbon cage is about 3.2 e, which corresponds to the nominal electronic structure, La3+@C823-.
AB - An anomalous charge density distribution of La atom encapsulated in a C82 cage has been revealed for La@C82 by the maximum entropy method (MEM)/Rietveld analysis using synchrotron powder diffraction data. The obtained La atom charge density shows a feature almost like a bowl or a hemisphere, suggesting that the La atom has a giant motion (large amplitude motion) inside the C82 cage at room temperature. From the obtained MEM charge density, the main results are (1) the cage structure of La@C82 (I) has C2V symmetry; (2) La atom locates at an off-centered position adjacent to a six-membered ring of the carbon cage; (3) the nearest La-C distance is 2.55(8) Å and (4) the amount of charge transfer from the La atom to the carbon cage is about 3.2 e, which corresponds to the nominal electronic structure, La3+@C823-.
UR - http://www.scopus.com/inward/record.url?scp=0000842596&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000842596&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)01079-4
DO - 10.1016/S0009-2614(00)01079-4
M3 - Article
AN - SCOPUS:0000842596
VL - 330
SP - 497
EP - 502
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -