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 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.

Electronic Structure Study of Metal Complex {1,1’-[ o-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}Copper(II)

2009 ◽  
Vol 79-82 ◽  
pp. 2207-2210
Author(s):  
Rui Ting Xue ◽  
Shou Gang Chen ◽  
Guan Hui Gao ◽  
Yan Sheng Yin
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Metal Complex ◽  
Nonlinear Optical ◽  
Dft Method ◽  
Structure Study ◽  
Molecular Orbitals ◽  
Mulliken Charge ◽  
Frontier Molecular Orbitals ◽  
Potential Applications

The complex {1,1’-[ o-phenylenebis (nitrilomethylidyne) ] di-2-naphtholato} copper(II) was optimized by the DFT method at B3LYP/LANL2DZ level, and the frontier molecular orbitals, natural bond orbitals, nonlinear optical properties and Mülliken charge population of the optimized complex were exploited and analyzed. The calculated results show that the complex has stable structure and it keeps some potential applications in optic materials field.

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, optical and photocatalytic properties of three-layer perovskite Dion–Jacobson phase CsBa2M3O10(M = Ta, Nb): a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (108) ◽  
pp. 88725-88735 ◽  
Author(s):  
Ehsan Zahedi ◽  
Mirabbos Hojamberdiev ◽  
Maged F. Bekheet
Keyword(s):  
Optical Properties ◽  
Uv Light ◽  
Dft Method ◽  
Dft Study ◽  
Photocatalytic Properties ◽  
Electronic And Optical Properties

This work discloses structural, electronic and optical properties of three-layer perovskite Dion–Jacobson phase CsBa2M3O10(M = Ta, Nb) using the DFT method. These semiconductors are UV-light-responsive photocatalysts.

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.

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
Sign in / Sign up

Export Citation Format

Share Document