Elemental Semiconductors of Fused Small Fullerenes: Electronic and Geometric Structures of C28 Polymers
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概要
- 論文の詳細を見る
We report on first-principles total energy calculations providing geometric and electronic structures for new stable polymerized fullerites consisting of a small fullerene C28. We found that C28 fullerene forms periodic three-dimensional covalent networks in face-centered cubic lattice structures with two different stable lattice constants. Both phases were found to be energetically stable, and the calculated total energies were found to be about 0.4 eV/atom, almost the same as that of solid C60. In addition, the phases were found to be elemental semiconductors with moderate indirect band gaps of 1.7 and 1.1 eV.
- 2012-11-15
著者
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Okada Susumu
Graduate School of Pure and Applied Sciences and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan
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Maruyama Mina
Graduate School of Pure and Applied Sciences, University of Tsukuba
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Maruyama Mina
Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8571, Japan
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