TY  - JOUR
AU  - Ono, T.
AU  - Tsukamoto, S.
TI  - First-principles study on atomic configuration of electron-beam irradiated C60 film
JO  - Physical review / B
VL  - 84
IS  - 16
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-17654
SP  - 165410
PY  - 2011
N1  - The authors would like to thank Kikuji Hirose and Yoshitada Morikawa of Osaka University and Yoshiyuki Egami of Nagasaki University for fruitful discussion. This research was partially supported by Strategic Japanese-German Cooperative Program from Japan Science and Technology Agency and Deutsche Forschungsgemeinschaft, and by a Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 22104007) from the Ministry of Education, Culture, Sports, Science and Technology, Japan. The numerical calculation was carried out using the computer facilities of the Institute for Solid State Physics at the University of Tokyo, the Research Center for Computational Science at the National Institute of Natural Science, the Center for Computational Sciences at the University of Tsukuba, and the Information Synergy Center at Tohoku University.
AB  - Density functional calculations of the atomic configuration of electron-beam irradiated C-60 thin films were implemented. By examining the electronic structure and electron-transport properties of C-60 clusters, we found that a rhombohedral C-60 polymer with sp(3)-bonded dumbbell-shaped connections at the molecule junction is a semiconductor with a narrow band gap. In addition, the polymer changes to exhibit metallic behavior by forming sp(2)-bonded peanut-shaped connections. Conductance below the Fermi level increases and the peak of the conductance spectrum arising from the t(u1) states of the C-60 molecule becomes obscure after the connections are rearranged. The present rhombohedral polymer, including the [2 + 2] four-membered rings and peanut-shaped connections, is a candidate for representing the structure of the metallic C-60 polymer at the initial stage of electron-beam irradiation.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000299002600010
DO  - DOI:10.1103/PhysRevB.84.165410
UR  - https://juser.fz-juelich.de/record/17654
ER  -