Journal Article

PreJuSER-17654

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png First-principles study on atomic configuration of electron-beam irradiated C60 film

Ono, T. ; Tsukamoto, S.FZJ*

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10902  doi:10.1103/PhysRevB.84.165410

Abstract: 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.

Keyword(s): J

Note: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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