Elemental Semiconductors of Fused Small Fullerenes: Electronic and Geometric Structures of C28 Polymers

被引：7
|
作者：
Maruyama, Mina [1 ]
Okada, Susumu [1 ,2 ]
机构：
[1] Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058571, Japan
[2] Japan Sci & Technol Agcy, CREST, Chiyoda Ku, Tokyo 1020075, Japan
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷 / 11期
基金：
日本科学技术振兴机构;
关键词：
small fullerene; geometric structure; electronic structure; SOLID C-60; CARBON; GAS;
D O I：
10.1143/JPSJ.81.114719
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We report on first-principles total energy calculations providing geometric and electronic structures for new stable polymerized fullerites consisting of a small fullerene C-28. We found that C-28 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 C-60. In addition, the phases were found to be elemental semiconductors with moderate indirect band gaps of 1.7 and 1.1 eV.
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页数：4
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