Theoretical Study of the Interstitial Oxygen Atom in Anatase and Rutile TiO2: Electron Trapping and Elongation of the r(O−O) Bond

2011 ◽  
Vol 115 (16) ◽  
pp. 8265-8273 ◽  
Author(s):  
Hideyuki Kamisaka ◽  
Koichi Yamashita
Keyword(s):  
Oxygen Atom ◽  
Theoretical Study ◽  
Electron Trapping ◽  
Interstitial Oxygen ◽  
Rutile Tio2

Theoretical study on the interaction of oxygen atom with C90 (D5h)

2012 ◽  
Vol 989 ◽  
pp. 33-38 ◽  
Author(s):  
Donglai Wang ◽  
Xin Wang ◽  
Xu Gao ◽  
Dongyan Hou
Keyword(s):  
Oxygen Atom ◽  
Theoretical Study

In Situ Determination of Polaron-Mediated Ultrafast Electron Trapping in Rutile TiO2 Nanorod Photoanodes

2021 ◽  
pp. 10815-10822
Author(s):  
Heng Zhu ◽  
Shuyu Xiao ◽  
Wenguang Tu ◽  
Shicheng Yan ◽  
Tingchao He ◽  
...  
Keyword(s):  
Electron Trapping ◽  
Rutile Tio2 ◽  
Tio2 Nanorod

scholarly journals Theoretical Study of Sigmatropic Rearrangement of Cycloprop-2-en-1-ol and its Fluorine Derivatives: Pericyclic or Pseudopericyclic Character from NICS and LLPE

2019 ◽  
Vol 31 (3) ◽  
pp. 597-601
Author(s):  
A. Sangeetha ◽  
A. Thaminum Ansari ◽  
Jebakumar Jeevanandam ◽  
S. Jayaprakash
Keyword(s):  
Oxygen Atom ◽  
Gas Phase ◽  
Energy Barrier ◽  
Fluorine Atom ◽  
Theoretical Study ◽  
Lone Pair ◽  
Sigmatropic Rearrangement ◽  
Nucleus Independent Chemical Shift ◽  
Lone Pair Electron ◽  
Rearrangement Reaction

Sigmatropic rearrangement reaction of cycloprop-2-en-1-ol and its fluorine derivatives has been studied theoretically in gas phase and its energy barrier has been calculated. Nucleus-independent chemical shift (NICS) shows sigmatropic rearrangement of cycloprop-2-en-1-ol is pericyclic in nature whereas fluorine derivatives show pseudopericyclic and pericyclic nature. Substitution of fluorine atom at ring is found to increase the energy barrier for –OH migration, while substitution at oxygen atom reduces the barrier. To know the involvement of lone pair of electrons during the reaction, lone pair electron present on oxygen atom is locked by hydrogen bonding. CR-CCSD(T)/6-311+G** levels are used to study the reactions more accurately.

Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO2

2012 ◽  
Vol 47 (21) ◽  
pp. 7522-7529 ◽  
Author(s):  
Hideyuki Kamisaka ◽  
Nanako Mizuguchi ◽  
Koichi Yamashita
Keyword(s):  
Electron Trapping ◽  
Rutile Tio2 ◽  
Nb Dopant

Identification of An Interstitial Carbon – Interstitial oxygen Complex in Silicon

1987 ◽  
Vol 104 ◽  
Author(s):  
J. M. Trombetta ◽  
G. D. Watkins
Keyword(s):  
Carbon Atom ◽  
Oxygen Atom ◽  
Lattice Relaxation ◽  
Luminescence Spectra ◽  
Interstitial Oxygen ◽  
Epr Spectrum ◽  
Interstitial Carbon ◽  
Oxygen Complex ◽  
Interaction Tensor ◽  
Carbon Interstitial

ABSTRACTThe Si-G15 EPR spectrum and the 0.79eV “C-line” luminescence spectra in silicon are shown to arise from an interstitial carbon - interstitial oxygen complex. The g-tensor and 13C hyperfine interaction tensor indicate the structure in the vicinity of the carbon atom while stress alignment studies reveal the configuration near the oxygen atom. The pairing of the two impurities leads to a lattice relaxation which serves to stabilize the complex against dissociation.

Theoretical Study of Adsorption of O(3P) and H2O on the Rutile TiO2(110) Surface

2006 ◽  
Vol 110 (46) ◽  
pp. 23306-23314 ◽  
Author(s):  
Zheng-wang Qu ◽  
Geert-Jan Kroes
Keyword(s):  
Theoretical Study ◽  
Rutile Tio2

Adsorption of benzene over the rutile TiO2(110) surfaces: A theoretical study

2010 ◽  
Vol 7 (2) ◽  
pp. 308-311 ◽  
Author(s):  
A. R. R. Neto ◽  
H. W. Leite Alves
Keyword(s):  
Theoretical Study ◽  
Rutile Tio2
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