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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 und Tomanek, David (2006) Toward uniform nanotubular compounds: Synthetic approach and ab initio calculations. Journal of Chemical Physics 124, S. 121102.

Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:32
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.1777


Zusammenfassung

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Chemical Physics
Band:124
Seitenbereich:S. 121102
Datum2006
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Professor Richter > Arbeitsgruppe Klaus Richter
Identifikationsnummer
WertTyp
10.1063/1.2187968DOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
Dokumenten-ID1777

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