Theoretical Study of the Electronic Structure and Stability of Titanium Dioxide Clusters (TiO2)nwithn=1−9

2006 ◽  
Vol 110 (18) ◽  
pp. 8998-9007 ◽  
Author(s):  
Zheng-wang Qu ◽  
Geert-Jan Kroes
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
Theoretical Study ◽  
Structure And Stability

scholarly journals Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2) n with n = 18, 28 and 38

2018 ◽  
Vol 74 (a1) ◽  
pp. a407-a407
Author(s):  
Tania G. Díaz Rodríguez ◽  
G. Stephania Anaya González ◽  
Hector Juárez ◽  
Mauricio Pacio ◽  
Jesus Muñiz
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
Theoretical Study ◽  
Structure And Stability

Electronic Structure and Stability of [B12X12]2–(X = F–At): A Combined Photoelectron Spectroscopic and Theoretical Study

2017 ◽  
Vol 139 (41) ◽  
pp. 14749-14756 ◽  
Author(s):  
Jonas Warneke ◽  
Gao-Lei Hou ◽  
Edoardo Aprà ◽  
Carsten Jenne ◽  
Zheng Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Structure And Stability

scholarly journals Theoretical Study on Electronic Structure and Optical Performance of Nickel and Nitrogen Codoped Rutile Titanium Dioxide

2014 ◽  
Vol 2014 ◽  
pp. 1-6
Author(s):  
Fei Wang ◽  
Lei Feng ◽  
Dongmei Zhang ◽  
Qingguo Tang ◽  
Jinsheng Liang ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Experimental Studies ◽  
Charge Carriers ◽  
Optical Performance ◽  
Electron Hole ◽  
Functional Theory ◽  
Rutile Titanium Dioxide

The nickel doped, nitrogen doped and nickel + nitrogen codoped rutile titanium dioxide have been investigated by ab initio calculations based on density functional theory. The electronic structure and optical performance of different ions doping models are researched through the obtained results, which reflects that the band gap of nickel and nitrogen codoped system declines apparently; the decrease of electron-hole pairs separation and charge carriers recombination rate becomes more desirable. Moreover, the optical absorption curves of nitrogen and nickel codoped rutile titanium dioxide demonstrate the higher photoresponse for visible-light than that of nickel or nitrogen single doped. The above results could provide theoretical basis for further developing of titanium dioxide photocatalyst and related experimental studies.

Electronic structure and stability of Li1 + xMn2 − xO4 spinels

2000 ◽  
Vol 10 (6) ◽  
pp. 1437-1441 ◽  
Author(s):  
Helena Berg ◽  
Kenneth Göransson ◽  
Bengt Noläng ◽  
John O. Thomas
Keyword(s):  
Electronic Structure ◽  
Structure And Stability

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate

2006 ◽  
Vol 800 (1-3) ◽  
pp. 62-68 ◽  
Author(s):  
Xiao-Qing Zeng ◽  
Mao-Fa Ge ◽  
Lin Du ◽  
Zheng Sun ◽  
Dian-Xun Wang
Keyword(s):  
Electronic Structure ◽  
Theoretical Study
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