Authentication email has already been sent, please check your email box: and activate it as soon as possible.
You can login to My Profile and manage your email alerts.
If you haven’t received the email, please:
|
|
There are 3 papers published in subject: > since this site started. |
Results per page: |
Select Subject |
Select/Unselect all | For Selected Papers |
Saved Papers
Please enter a name for this paper to be shown in your personalized Saved Papers list
|
1. Theoretical study of EPR spectra and local structure of trigonal [Cr(H2O)6]3+ complex in GASH:Cr3+ and AlCl3•6H2O:Cr3+ systems at different temperatures | |||
Li Yan-Fang,Kuang Xiao-Yu | |||
Physics 26 September 2008 | |||
Show/Hide Abstract | Cite this paper︱Full-text: PDF (0 B) | |||
Abstract:The electron paramagnetic resonance (EPR) parameters and local structure of the octahedral [Cr(H2O)6]3+ complex for Cr3+ doped in GASH and AlCl36H2O crystals with trigonal symmetry have been studied on the basis of the 120120 complete energy matrices, respectively. By simulating the EPR and optical spectra, the local structure distortion parameters △R = 0.0765-0.0803 Å, △Z = 0.0453-0.0462 Å for Cr3+ in GASH (I); △R = 0.0716-0.0754 Å, △Z = 0.0358-0.0374 Å for Cr3+ in GASH (II); and △R = 0.0725-0.0775 Å, △θ= 0.0903-0.0859 for Cr3+ in AlCl3•6H2O are determined in the temperature range 4.2-297 K. The calculated results show that the local structure of [Cr(H2O)6]3+ octahedron exhibits an elongation distortion. Moreover, the temperature dependence of the local structure has been discussed and the interrelation between the g-factors and orbit reduction factor K has also been studied. | |||
TO cite this article:Li Yan-Fang,Kuang Xiao-Yu. Theoretical study of EPR spectra and local structure of trigonal [Cr(H2O)6]3+ complex in GASH:Cr3+ and AlCl3•6H2O:Cr3+ systems at different temperatures[OL].[26 September 2008] http://en.paper.edu.cn/en_releasepaper/content/24413 |
2. Local Molecular Structure of (MnO6)10- coordination complex for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ (A=Mg, Zn): a Complete Energy Matrices Study | |||
Lu Cheng,Kuang Xiao-Yu,Zhou Kuang-Wei | |||
Physics 18 July 2008 | |||
Show/Hide Abstract | Cite this paper︱Full-text: PDF (0 B) | |||
Abstract:A simple theoretical method is introduced for studying the local molecular structure of (MnO6)10- coordination complex. By diagonalizing the complete energy matrices of the electron-electron repulsion, the ligand field and the spin-orbit coupling for d5 configuration ion in a trigonal ligand field, the local distortion structure of (MnO6)10- coordination complex for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2: Mn2+ (A=Mg, Zn) complex systems are investigated. Both the second-order zero-field splitting parameter b20 and the fourth-order zero-field splitting parameter b40 are taken simultaneously in the structural investigation. From the EPR calculations, the local structure parameters R=2.180Å, θ=56.384° for Mn2+ ions in Mg{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ and R=2.199Å, θ=56.520° for Mn2+ ions in Zn{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ complex systems are determined, respectively. It is found that the theoretical calculation results of the EPR spectra for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ (A=Mg, Zn) complex systems are in good agreement with the experimental values. | |||
TO cite this article:Lu Cheng,Kuang Xiao-Yu,Zhou Kuang-Wei. Local Molecular Structure of (MnO6)10- coordination complex for Mn2+ ions in A{[(CH3)2N]2OPOPO[N(CH3)2]2}(ClO4)2:Mn2+ (A=Mg, Zn): a Complete Energy Matrices Study[OL].[18 July 2008] http://en.paper.edu.cn/en_releasepaper/content/22948 |
3. Geometrical Structures and Electronic Properties of Si-doped TiO2 | |||
Yang Kesong ,Dai Ying,Huang Baibiao | |||
Physics 24 January 2008 | |||
Show/Hide Abstract | Cite this paper︱Full-text: PDF (0 B) | |||
Abstract:We have investigated the geometrical structures and electronic properties of Si-doped anatase and rutile TiO2 using spin-polarized density functional theory calculations based on the plane-wave method. Our calculated results show that the valence band maximum has a little raise in substitutional Si to O doped anatase and rutile TiO2, and the Fermi level is pinned in the conduction band edge, indicating typical n-type characteristic of semiconductor. In substitutional Si to O doped anatase TiO2, the transition of electrons excited form the valence band to the conduction band above the Fermi level may induce a redshift of optical absorption edge, while the electron transition energy has no obvious decrease in substitutional Si to O doped rutile TiO2. In substitutional Si to Ti doped anatase TiO2, the electron transition energy from the valence band to the conduction band has a decrease about 0.25eV, which may be responsible for the experimental redshift of optical absorption edge. A decrease of excitation energy about 0.2eV is also observed in substitutional Si to Ti doped rutile TiO2. Our results also indicated that the synthesis substitutional Si to Ti doped anatase and rutile TiO2 is preferred under both O-rich and Ti-rich growth conditions. | |||
TO cite this article:Yang Kesong ,Dai Ying,Huang Baibiao. Geometrical Structures and Electronic Properties of Si-doped TiO2[OL].[24 January 2008] http://en.paper.edu.cn/en_releasepaper/content/18333 |
Select/Unselect all | For Selected Papers |
Saved Papers
Please enter a name for this paper to be shown in your personalized Saved Papers list
|
Results per page: |
About Sciencepaper Online | Privacy Policy | Terms & Conditions | Contact Us
© 2003-2012 Sciencepaper Online. unless otherwise stated