New metallic crystalline carbon:: Three dimensionally polymerized C60 fullerite

被引：124
|
作者：
Okada, S [1 ]
Saito, S
Oshiyama, A
机构：
[1] Univ Tsukuba, Inst Mat Sci, Tsukuba, Ibaraki 3058573, Japan
[2] Tokyo Inst Technol, Dept Phys, Meguro Ku, Tokyo 1528551, Japan
[3] Univ Tsukuba, Inst Phys, Tsukuba, Ibaraki 3058571, Japan
来源：
PHYSICAL REVIEW LETTERS | 1999年 / 83卷 / 10期
关键词：
D O I：
10.1103/PhysRevLett.83.1986
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We explore new polymerized C-60 fullerite phases by using the total-energy calculations in the density-functional theory. Starting from the two dimensionally polymerized tetragonal phase, we find a new stable three dimensionally polymerized structure to be synthesized under uniaxial pressure of about 20 GPa. In sharp contrast to other polymerized C-60 phases and to solid C-60, the new polymer possesses metallic electronic structure with a relatively large Fermi-level density of states. Its conduction-electron distribution and the energetics are studied in detail.
引用
收藏
页码：1986 / 1989
页数：4
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