The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

2014 ◽  
Vol 75 (10) ◽  
pp. 1099-1105 ◽  
Author(s):  
Alireza Soltani ◽  
Mohammad T. Baei ◽  
Mehdi Mirarab ◽  
Masoome Sheikhi ◽  
E. Tazikeh Lemeski
Keyword(s):  
Structural Properties ◽  
Dft Study ◽  
Electronic And Structural Properties

Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 2013-2023 ◽  
Author(s):  
Juliana C. M. Silva ◽  
Heitor A. De Abreu ◽  
Hélio A. Duarte
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
Density Functional ◽  
Plane Waves ◽  
Dft Study ◽  
Cleavage Surface ◽  
Surface Formation ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

We have investigated the structural and electronic properties of arsenopyrite and its cleavage surface formation using a density functional/plane waves method. QTAIM and ELF were applied for investigating the nature of the bonding in arsenopyrite.

A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles

2015 ◽  
Vol 17 (7) ◽  
pp. 5321-5327 ◽  
Author(s):  
Olga Miroshnichenko ◽  
Sami Auvinen ◽  
Matti Alatalo
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Tio2 Nanoparticles ◽  
Structural Properties ◽  
Dft Method ◽  
Dft Study ◽  
Oh Groups ◽  
Electronic And Structural Properties

The effects of on-surface OH groups on the properties of small TiO2 particles have been studied with the DFT method. The OH groups affect the geometric and electronic structure of the clusters, resulting in changes in the optical properties.

scholarly journals Electronic and structural properties of SnxTi1−xO2 solid solutions: a periodic DFT study

2003 ◽  
Vol 85 (2-4) ◽  
pp. 145-152 ◽  
Author(s):  
Fabrício R. Sensato ◽  
Rogério Custodio ◽  
Elson Longo ◽  
Armando Beltrán ◽  
Juan Andrés
Keyword(s):  
Structural Properties ◽  
Solid Solutions ◽  
Dft Study ◽  
Electronic And Structural Properties ◽  
Periodic Dft

Electronic and structural properties of Ti9XO20 (X=Ti, C, si, Ge, Sn and pb) clusters: A DFT study

2015 ◽  
Vol 65 ◽  
pp. 120-124 ◽  
Author(s):  
M. Salazar-Villanueva ◽  
A. Bautista Hernandez ◽  
E. Chigo Anota ◽  
S. Valdez ◽  
O. Vázquez Cuchillo
Keyword(s):  
Structural Properties ◽  
Dft Study ◽  
Electronic And Structural Properties

Electronic and Structural Properties of Janus MoSSe/MoX2 (X=S,Se) In-plane Heterojunctions: A DFT Study

2021 ◽  
pp. 138495
Author(s):  
Ramiro M. dos Santos ◽  
Wiliam F. da Cunha ◽  
William F. Giozza ◽  
Rafael T. de Sousa ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Structural Properties ◽  
Dft Study ◽  
Electronic And Structural Properties

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

2011 ◽  
Vol 115 (16) ◽  
pp. 8345-8353 ◽  
Author(s):  
Fenggong Wang ◽  
Cristiana Di Valentin ◽  
Gianfranco Pacchioni
Keyword(s):  
Structural Properties ◽  
Dft Study ◽  
Electronic And Structural Properties
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