A theoretical study of asymmetric electron transport through linearly aromatic molecules

2015 ◽  
Vol 17 (6) ◽  
pp. 4558-4568 ◽  
Author(s):  
Hongmei Liu ◽  
Yuanyuan He ◽  
Jinjiang Zhang ◽  
Jianwei Zhao ◽  
Li Chen
Keyword(s):  
Electron Transport ◽  
Theoretical Study ◽  
Conjugated Molecules ◽  
Aromatic Molecules

Rectification properties can be achieved in linearly conjugated molecules by tuning the position of a side π-bridge.

Polar structures in the theory of conjugated molecules I. Identification of the ethylene π-electron states

1950 ◽  
Vol 200 (1061) ◽  
pp. 272-283 ◽  
Keyword(s):  
Theoretical Study ◽  
Energy Levels ◽  
Wave Length ◽  
Valence Bond ◽  
Weak Band ◽  
Conjugated Molecules ◽  
Valence Bond Theory ◽  
Aromatic Molecules ◽  
Long Wave ◽  
Bond Theory

This and two of three parts to be published subsequently are concerned mainly with the so-called valence-bond theory of conjugated and aromatic molecules. An improvement to the method is described, which consists in adding to the usual set of structures some extra ones which are ‘polar’ in the sense that they show two of the π-electrons on one centre, and none on another centre, making these two centres carry respectively negative and positive charges. This adds a certain flexibility to the description of molecular states which is lacking when the electrons are supposed to be distributed one to each centre throughout. In this part a preliminary question is treated which bears on getting the new empirical parameters needed for including polar structures in the theory. This question is the assignment of the long wave-length bands in the spectrum of ethylene. The assignment is made with the help of a theoretical study of the ethylene energy levels in an approximation using antisymmetric molecular orbitals. Using this calculation as a guide, two transitions are assigned. A weak band, appearing at about 2000 Å, is taken to be 1 A g - 1 A g9 and a strong one, having its maximum at about 1630 Å, is taken to be 1 A g – 1 B lu .

Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Mariana Zancan Tonel ◽  
Ivana Zanella ◽  
Solange Binotto Fagan
Keyword(s):  
Theoretical Study ◽  
Aromatic Molecules

Theoretical study on the electronic structure nature of single and double walled carbon nanotubes and its role on the electron transport

2019 ◽  
Vol 119 (17) ◽  
Author(s):  
Néstor David Espinosa‐Torres ◽  
Alfredo Guillén‐López ◽  
Javier Martínez‐Juárez ◽  
José Álvaro David Hernández de la Luz ◽  
Ángel Pedro Rodríguez‐Victoria ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
Electron Transport ◽  
Theoretical Study ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes

Role of hot electron transport in scintillators: A theoretical study

2016 ◽  
Vol 10 (10) ◽  
pp. 762-768 ◽  
Author(s):  
Huihui Huang ◽  
Qi Li ◽  
Xinfu Lu ◽  
Yiyang Qian ◽  
Yuntao Wu ◽  
...  
Keyword(s):  
Electron Transport ◽  
Theoretical Study ◽  
Hot Electron ◽  
Hot Electron Transport

scholarly journals Theoretical study of electron transport in boron nanotubes

2006 ◽  
Vol 88 (21) ◽  
pp. 212111 ◽  
Author(s):  
Kah Chun Lau ◽  
Ravindra Pandey ◽  
Ranjit Pati ◽  
Shashi P. Karna
Keyword(s):  
Electron Transport ◽  
Theoretical Study
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