scholarly journals Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene

2015 ◽  
Vol 17 (22) ◽  
pp. 14961-14971 ◽  
Author(s):  
Goar Sánchez-Sanz ◽  
Cristina Trujillo ◽  
Isabel Rozas ◽  
Ibon Alkorta
Keyword(s):  
Electronic Properties ◽  
Systematic Study ◽  
Hydrogen Atoms ◽  
Structural And Electronic Properties ◽  
Cyano Groups

An exhaustive and systematic study of the structural and electronic properties of cyclooctatetraene (COT) upon substitution of hydrogen atoms by fluoro and cyano groups has been carried out in order to analyse the influence of both substituents on the aromaticity.

Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Properties

1998 ◽  
Vol 538 ◽  
Author(s):  
J. F. Justo ◽  
F. De Brito Mota ◽  
A. Fazziom
Keyword(s):  
Silicon Nitride ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Electronic Properties ◽  
Interatomic Potential ◽  
Hydrogen Atoms ◽  
Hydrogen Incorporation ◽  
Amorphous Silicon Nitride ◽  
Structural And Electronic Properties ◽  
Hydrogenated Amorphous

AbstractWe combined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrogen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulations in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this potential was used to generate relevant structures of a-SiNx:Hy which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.

scholarly journals Computational investigations into the structural and electronic properties of CdnTen (n = 1–17) quantum dots

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 5091-5099 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Jawwad Saif ◽  
Aleksey E. Kuznetsov ◽  
Nazeran Idrees ◽  
Javed Iqbal ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Systematic Study ◽  
Wave Functions ◽  
Structural And Electronic Properties

It is a systematic study on CdnTen quantum dots based on localized (Gaussian) wave functions that discuss the lowest energy geometries and electronic properties.

Structural and electronic properties of ZnMgO/ZnO quantum wells

2005 ◽  
Vol 38 (4-6) ◽  
pp. 455-463 ◽  
Author(s):  
C. Morhain ◽  
X. Tang ◽  
M. Teisseire-Doninelli ◽  
B. Lo ◽  
M. Laügt ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Electronic Properties ◽  
Structural And Electronic Properties

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties
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