scholarly journals Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate

2015 ◽  
Vol 17 (46) ◽  
pp. 31023-31029 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Alessandro Erba ◽  
Roberto Orlando ◽  
Timothy M. Korter
Keyword(s):  
Copper Sulfate ◽  
Population Analyses ◽  
Sulfate Pentahydrate ◽  
Crystal Orbital ◽  
Copper Sulfate Pentahydrate ◽  
Overlap Population ◽  
Copper Coordination ◽  
Crystal Orbital Overlap Population ◽  
Insight Into

Crystal orbital overlap population and crystal orbital Hamiltonian population analyses provide insight into the differing water coordination geometries found in crystalline copper(ii) sulfate pentahydrate.

First-Principles Study on Electronic and Optical Properties in Pr-Doped Anatase TiO2

2014 ◽  
Vol 924 ◽  
pp. 260-268 ◽  
Author(s):  
Hao Chen ◽  
Lan Fang Yao ◽  
Song Lin Yang ◽  
Ya Qin Wang ◽  
Xing Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Energy Gap ◽  
Impurity Band ◽  
Anatase Tio2 ◽  
Electron Hole ◽  
Light Region ◽  
Overlap Population ◽  
Calculation Results

The crystal structures, band structures, density of states, charge density, overlap population and optical properties of pure anatase TiO2 and Pr-doped anatase TiO2 were studied by using the plane-wave pseudopotential method based on the first-principles. After Pr doping, the valence band and the conduction band moved down and became dense, energy gap became narrow and a impurity band which consists of Pr 4f states appeared. And the dipole moment got improved, which is good for the separate of the electron-hole pairs. These effectively overcome two huge shortcomings of TiO2. Besides, Pr-doped anatase TiO2 produced more carriers which have good transport properties and the absorption spectra of Pr-O bond appear in the region that the wavelength is longer. The calculation results of optical properties show that the absorption edge occured red shift, which means the photocatalytic activity of anatase TiO2 got remarkable improved during visible-light region. This conforms to the previous analysis. So the photocatalytic activity of anatase TiO2 got remarkable improved after Pr doping.

Bond overlap population analysis on through-space electron transfer in [3 ]cyclophanes (n= 2 – 5)

2014 ◽  
Vol 554 ◽  
pp. 170-174 ◽  
Author(s):  
Ken Tokunaga ◽  
Shigekazu Ohmori ◽  
Hiroshi Kawabata
Keyword(s):  
Electron Transfer ◽  
Population Analysis ◽  
Overlap Population
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