Extended H眉ckel Theory for Carbon Nanotubes: Band Structure and Transport Properties

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• 作者：Andreas Zienert ; J枚rg Schuster ; Thomas Gessner
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：May 2, 2013
• 年：2013
• 卷：117
• 期：17
• 页码：3650-3654
• 全文大小：380K
• 年卷期：v.117,no.17(May 2, 2013)
• ISSN：1520-5215

文摘

Extended H眉ckel 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 H眉ckel 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.