期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 17, 页码 3650-3654出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp312586j
关键词
-
资金
- German Research Foundation under the International Research Training Group [GRK 1215]
Extended Huckel theory (EHT) is a well established method for the description of the electronic structure of molecules and solids. In this article, we present a set of extended Huckel parameters for carbon nanotubes (CNTs), obtained by fitting the ab initio band structure of the (6,0) CNT. The new parameters are highly transferable to different types of CNTs. To demonstrate the versatility of the approach, we perform self-consistent EHT-based electron transport calculations for finite length CNTs with metal electrodes.
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