TY - JOUR
T1 - Electronic structures of C70 crystalline phases
AU - Ohno, Kaoru
AU - Yu, Jing Zhi
AU - Maruyama, Yutaka
AU - Kawazoe, Yoshiyuki
AU - Takahashi, Takashi
N1 - Funding Information:
One of the author (KO) thanks Professor Steven G. Louie for his kind hospitality in Berkeley. The authors are grateful to Professor John H. Weaver for helpful discussions. They are also indebted to the Computer Science Group in IMR to maintain the HITAC S-3800/380 supercomputer facility. This work has been supported in part by a Grant-in-Aid of the priority area 'Carbon Clusters' from the Ministry of Education, Science and Culture.
PY - 1996/6/14
Y1 - 1996/6/14
N2 - By means of an all-electron mixed basis approach, band structures of the C70 crystalline phases are calculated for the first time for fcc, hcp (c/a = 1.633) and also sc structures with at most four molecules inside a unit cell. The resulting densities of states are compared with our photoemission and inverse photoemission data of C70 powder study and the best agreement between the experiment and the present theory is found for the hcp symmetry.
AB - By means of an all-electron mixed basis approach, band structures of the C70 crystalline phases are calculated for the first time for fcc, hcp (c/a = 1.633) and also sc structures with at most four molecules inside a unit cell. The resulting densities of states are compared with our photoemission and inverse photoemission data of C70 powder study and the best agreement between the experiment and the present theory is found for the hcp symmetry.
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U2 - 10.1016/0009-2614(96)00389-2
DO - 10.1016/0009-2614(96)00389-2
M3 - Article
AN - SCOPUS:0030583066
SN - 0009-2614
VL - 255
SP - 367
EP - 372
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -