Defective fullerenes and nanotubes as molecular magnets:: An ab initio study -: art. no. 125420

被引：107
|
作者：
Kim, YH
Choi, J
Chang, KJ
Tománek, D
机构：
[1] Korea Adv Inst Sci & Technol, Dept Phys, Taejon 305701, South Korea
[2] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA
来源：
PHYSICAL REVIEW B | 2003年 / 68卷 / 12期
关键词：
D O I：
10.1103/PhysRevB.68.125420
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Using ab initio spin-density-functional calculations, we investigate the electronic and magnetic structures of a C-60 fullerene during a structural transition to a nanotube segment by a series of Stone-Wales transformations. We find that partly opened intermediate cage structures may acquire a magnetic moment of several Bohr magnetons. Our results offer a possible explanation for the ferromagnetic behavior observed in polymerized C-60 following exposure to high temperatures and pressures, and suggest the use of carbon nanostructures for magnetic measurements.
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页数：4
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