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Miller, Glen P. ; Okano, Shinya ; Tomanek, David

Toward uniform nanotubular compounds: Synthetic approach and ab initio calculations

Miller, Glen P., Okano, Shinya and Tomanek, David (2006) Toward uniform nanotubular compounds: Synthetic approach and ab initio calculations. Journal of Chemical Physics 124, p. 121102.

Date of publication of this fulltext: 05 Aug 2009 13:32
Article
DOI to cite this document: 10.5283/epub.1777


Abstract

We propose to synthesize a new class of single-walled nanotubular compounds (SWNCs) and investigate the interplay between their structural and electronic properties using ab initio density functional calculations. SWNCs are composed of cyclacenes of variable diameter interconnected by various linker compounds. Cyclacenes map directly onto and can be viewed as the shortest segments of (n,0) zigzag ...

We propose to synthesize a new class of single-walled nanotubular compounds (SWNCs) and investigate the interplay between their structural and electronic properties using ab initio density functional calculations. SWNCs are composed of cyclacenes of variable diameter interconnected by various linker compounds. Cyclacenes map directly onto and can be viewed as the shortest segments of (n,0) zigzag carbon nanotubes. We focus on cyclacenes with n=6–12 fused benzene rings interconnected by biphenyl, tetrazine, or acetylene linkers. Depending upon the nature and the orientation of the linkers, we find it possible to change the systems from narrow-gap to wide-gap semiconductors, and to modulate the band dispersion, suggesting the possibility of band gap engineering.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitleJournal of Chemical Physics
Volume:124
Page Range:p. 121102
Date2006
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter
Identification Number
ValueType
10.1063/1.2187968DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
Item ID1777

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