Theoretical study on the structures and electronic properties of oligo(p-phenylenevinylene) carboxylic acid and its derivatives: effects of spacer and anchor groups

2012 ◽  
Vol 131 (4) ◽  
Author(s):  
Songwut Suramitr ◽  
Apipol Piriyagagoon ◽  
Peter Wolschann ◽  
Supa Hannongbua
Keyword(s):  
Carboxylic Acid ◽  
Electronic Properties ◽  
Theoretical Study

Structural, vibrational and electronic properties of α′-Ga2S3 under compression

2021 ◽  
Author(s):  
S. Gallego-Parra ◽  
R. Vilaplana ◽  
O. Gomis ◽  
E. Lora da Silva ◽  
A. Otero-de-la-Roza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Low Pressure ◽  
Electron Pairs ◽  
System P ◽  
Pressure Phase

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.

The diverse electronic properties of C4N3monolayer under biaxial compressive strain: a theoretical study

2016 ◽  
Vol 49 (29) ◽  
pp. 295301 ◽  
Author(s):  
Haiping Wu ◽  
Yuzhen Liu ◽  
Erjun Kan ◽  
Yanming Ma ◽  
Wenjie Xu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Compressive Strain

Tuning Electronic Properties of Semiconductors by Adsorption of [60]Fullerene Carboxylic Acid Derivatives

2002 ◽  
Vol 14 (11) ◽  
pp. 802 ◽  
Author(s):  
D. Bonifazi ◽  
A. Salomon ◽  
O. Enger ◽  
F. Diederich ◽  
D. Cahen
Keyword(s):  
Carboxylic Acid ◽  
Electronic Properties

The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

2017 ◽  
Vol 19 (36) ◽  
pp. 24840-24854 ◽  
Author(s):  
S. Carlotto ◽  
L. Floreano ◽  
A. Cossaro ◽  
M. Dominguez ◽  
M. Rancan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
High Spin ◽  
Spectroscopic Data ◽  
Theoretical Study ◽  
Combined Use ◽  
Electronic And Structural Properties ◽  
Bonding Scheme

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.

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