scholarly journals Donor–anion interactions in quarter-filled low-dimensional organic conductors

2018 ◽  
Vol 5 (4) ◽  
pp. 590-640 ◽  
Author(s):  
Jean-Paul Pouget ◽  
Pere Alemany ◽  
Enric Canadell
Keyword(s):  
Transport Properties ◽  
Essential Role ◽  
Organic Conductors ◽  
Molecular Conductors ◽  
Low Dimensional

In contrast to currently accepted ideas anions play an essential role in directing the structural and transport properties of many molecular conductors.

Optical and transport properties of low-dimensional structures fabricated by cleaved edge overgrowth

1999 ◽  
Vol 47 (1-4) ◽  
pp. 215-219 ◽  
Author(s):  
W. Wegscheider ◽  
M. Rother ◽  
G. Schedelbeck ◽  
M. Bichler ◽  
G. Abstreiter
Keyword(s):  
Transport Properties ◽  
Low Dimensional

Transport Properties and Control in Low-Dimensional Quantum Many-Body Systems (abstract)

2009 ◽  
Author(s):  
Lea F. Santos ◽  
Beverly Karplus Hartline ◽  
Renee K. Horton ◽  
Catherine M. Kaicher
Keyword(s):  
Transport Properties ◽  
Many Body ◽  
Many Body Systems ◽  
Low Dimensional ◽  
And Control

The 1,2,3,5-ditelluradiazolyl [HCN2Te2] species. Theoretical characterizations of the cation, radical, and radical dimers

1996 ◽  
Vol 74 (6) ◽  
pp. 810-818 ◽  
Author(s):  
William M. Davis ◽  
John D. Goddard
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Cation Radical ◽  
Building Blocks ◽  
Molecular Conductors ◽  
Face To Face ◽  
Hartree Fock ◽  
Symmetry Constraints ◽  
Moller Plesset ◽  
Low Dimensional

Dithia- and diselena-diazolyl radicals (HCN2E2 E = S, Se) and dimers are important building blocks in the design of low-dimensional molecular conductors. Research on the tellurium-based analogues is much rarer. This work reports the molecular and electronic structures of the cation, radical, and radical dimers of 1,2,3,5-ditelluradiazolyl using ab initio theory including electron correlation by Møller–Plesset perturbation theory up to partial fourth order (MP4SDQ). A face-to-face C2v dimer is predicted to be bound with respect to two radicals by approximately 18 kcal/mol. A C2h, dimer also has been studied and is ca. 2 kcal/mol less stable than the C2v conformer. Relaxing symmetry constraints on the dimers led to more energetically stable structures at the Hartree–Fock level but the C2v structure remains the most stable at a level of theory including electron correlation effects. The results for the Te compounds along with our earlier research on the S and Se analogues provide predictions for the geometries, vibrational frequencies, and ionization potentials for the Te species to assist in future experiments. Key words: tellurium, ab initio, ditelluradiazolyl, dimers, binding.

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