scholarly journals A DFT study of the effect of SO4 groups on the properties of TiO2 nanoparticles

2016 ◽  
Vol 18 (48) ◽  
pp. 33068-33076 ◽  
Author(s):  
Olga Miroshnichenko ◽  
Sergei Posysaev ◽  
Matti Alatalo
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Tio2 Nanoparticles ◽  
Dft Study

A DFT study shows that the on-surface SO4 groups affect significantly the geometric, electronic structure, and optical properties of TiO2 nanoclusters.

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.

DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3

2012 ◽  
Vol 407 (24) ◽  
pp. 4649-4654 ◽  
Author(s):  
Chao Zhang ◽  
Yongzhong Jia ◽  
Yan Jing ◽  
Ying Yao ◽  
Jun Ma ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study ◽  
Co Doped

Electronic structure and optical properties of β-CuSCN: A DFT study

2020 ◽  
Vol 28 ◽  
pp. 164-167
Author(s):  
Manushi J. Patel ◽  
Sanjeev K. Gupta ◽  
P.N. Gajjar
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study

A DFT study on the electronic structure, magnetic and optical properties of Er doped ZnO: Effect of Er concentration and native defects

2021 ◽  
pp. e00627
Author(s):  
Mohamed Achehboune ◽  
Mohammed Khenfouch ◽  
Issam Boukhoubza ◽  
Issam Derkaoui ◽  
Bakang Moses Mothudi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study ◽  
Native Defects ◽  
Doped Zno ◽  
Er Doped

Influence of dopants Cu, Ga, In, Hg on the electronic structure of CdnSn (n = 6, 15) clusters – a DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (95) ◽  
pp. 93056-93067 ◽  
Author(s):  
Paramasivam Ganesan ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study

The influence of dopants on the electronic structure and the optical properties of doped Cdn−yXySn (n = 6, 15; y = 1, 2, 4) clusters, studied using DFT and TDDFT methods.

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