Extended Hückel Theory for Carbon Nanotubes: Band Structure and Transport Properties

2013 ◽  
Vol 117 (17) ◽  
pp. 3650-3654 ◽  
Author(s):  
Andreas Zienert ◽  
Jörg Schuster ◽  
Thomas Gessner
Keyword(s):  
Carbon Nanotubes ◽  
Band Structure ◽  
Transport Properties ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Extended Hückel Theory

On the Band Structure of Möbius Polymers

1983 ◽  
Vol 38 (8) ◽  
pp. 909-915
Author(s):  
Oskar E. Polansky
Keyword(s):  
Band Structure ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Cylindrical Form ◽  
Extended Hückel Theory

Abstract The π-band structure of Möbius polymers (M) is compared with that of the open strip (F) and the cylindrical form (R) of the polymer considered. Under certain conditions, the bands of all these forms coincide. This is to be expected also for the σ-bands within the framework of extended Hückel theory.

scholarly journals Extended Hückel theory for band structure, chemistry, and transport. II. Silicon

2006 ◽  
Vol 100 (4) ◽  
pp. 043715 ◽  
Author(s):  
D. Kienle ◽  
K. H. Bevan ◽  
G.-C. Liang ◽  
L. Siddiqui ◽  
J. I. Cerda ◽  
...  
Keyword(s):  
Band Structure ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Extended Hückel Theory

Iterative Extended Hückel Theory

1966 ◽  
Vol 45 (12) ◽  
pp. 4743-4744 ◽  
Author(s):  
Robert Rein ◽  
Nubuo Fukuda ◽  
Htain Win ◽  
George A. Clarke ◽  
Frank E. Harris
Keyword(s):  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Extended Hückel Theory

Thienylpyrroles

1973 ◽  
Vol 28 (7-8) ◽  
pp. 464-467 ◽  
Author(s):  
V. Galasso ◽  
M. Milun ◽  
N. Trinajstić
Keyword(s):  
Dipole Moment ◽  
Charge Distribution ◽  
Relative Stability ◽  
Extended Huckel Theory ◽  
Extended Hückel ◽  
Hückel Theory ◽  
Anti Conformation ◽  
Extended Hückel Theory

The most probable conformation of the isomeric thienylpyrroles has been investigated using the HOFFMANN’S variant of the Extended HÜCKEL Theory. Planar syn conformation is predicted slightly more stable than anti for 2,2′-, 2,3′-, and 3,2′-isomers, while the 3,3′-isomer is predicted to have anti conformation slightly more stable than syn. For the two energetically most favourable conformations of each molecule the charge distribution and dipole moment have been calculated using the CNDO/2 method. The relative stability of these compounds has been also discussed.

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