The electronic structure of nonpolyhex carbon nanotubes

被引:2
作者
László, I [1 ]
机构
[1] Budapest Univ Technol & Econ, Dept Theoret Phys, Inst Phys, H-1521 Budapest, Hungary
[2] Budapest Univ Technol & Econ, Ctr Appl Math, H-1521 Budapest, Hungary
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2004年 / 44卷 / 02期
关键词
D O I
10.1021/ci030413u
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Generalizing the folding method to any periodic two-dimensional planar carbon structures we have calculated the corresponding electronic structures in the framework of the one orbital one site tight-binding (Bloch-Huckel) method by solving the eigenvalue problems in a numerical way. We discussed the metallic or the nonmetallic behavior of the nanotubes by applying the folding vectors of parameters (m, n). We extended the topological coordinate method to two-dimensional periodic planar structures as well. Nearly regular hexagonal. pentagonal, and heptagonal polygons were obtained. The curvatures of the final relaxed structures can be read from the sizes of the polygons. Thus relying only on the topological information we could describe the shape of the tubular structures and their conductivity behaviors.
引用
收藏
页码:315 / 322
页数:8
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