By using Pillips and van Vechten theory, the chemical bond parameters and dielectric constants of REM (RE=rare earth,M=N,P,As,Sb) crystals were calculated.The values calculated of dielectric constants agree with the e...By using Pillips and van Vechten theory, the chemical bond parameters and dielectric constants of REM (RE=rare earth,M=N,P,As,Sb) crystals were calculated.The values calculated of dielectric constants agree with the experimental values.展开更多
The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including part...The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states （PDOS）, in order to identify the character of each band. The structural parameters （lattice constant, bulk modulus, pressure derivative of bulk modulus） and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.展开更多
We have carried out density functional theory to study the lattice constants and electronic properties of LaB<sub>6</sub>, NdB<sub>6</sub>, Nd-doped LaB<sub>6</sub>, and La-doped Nd...We have carried out density functional theory to study the lattice constants and electronic properties of LaB<sub>6</sub>, NdB<sub>6</sub>, Nd-doped LaB<sub>6</sub>, and La-doped NdB<sub>6</sub>. The lattice constant, intra-octahedral bond, inter-octahedral boron bond, and positional parameter (z) were calculated for LaB<sub>6</sub>, La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>, La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>, and NdB<sub>6</sub>. Our results show that the doped Nd increases the lattice constant of La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>. Likewise, La-doping leads to an increase in the lattice constant of the La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>. The PDOSs of LaB<sub>6</sub>, B of LaB<sub>6</sub>, La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>, B of La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>, La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>, B of La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>, NdB<sub>6</sub>, and B of NdB<sub>6</sub> were calculated. La d-electron bands cross the Fermi energy, showing classical conductor behavior. The charge density results indicate that light and dark colors show high and low-intensity zones, respectively. La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub> has a low-density region and LaB<sub>6</sub> has a high-density region. The LaB<sub>6</sub> midpoint has strong charge density peaks. Weak peaks are also observed for La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>. Thus, ternary REB<sub>6</sub> has good potential for many applications. This article reports an investigation of the electronic features and structural parameters of binary and ternary hexaborides.展开更多
Fluorescence of Ce 3+ (aq) is very strong and thoroughly quenched when Ce 3+ forms complexes with ligands containing carboxylate or phosphate groups. This property is employed to develop a new simple method t...Fluorescence of Ce 3+ (aq) is very strong and thoroughly quenched when Ce 3+ forms complexes with ligands containing carboxylate or phosphate groups. This property is employed to develop a new simple method to determine formation constants of Ce 3+ complex system. Fluorescence intensity is used to determine concentration of Ce 3+ (aq) in complex solution, as it is proportional to the concentration of Ce 3+ (aq). In this paper, two examples, Ce 3+ malonic acid and Ce 3+ AMP(adenosine 5′ monophosphate), of fluorescence titration were made and association constants and association numbers of the two systems were deduced for the titration with Scatchard plot. The results are similar to those obtained by others. It is suggested that this Ce 3+ method is a promising fluorescence probe, as it is not only simple but also superior to other lanthanide fluorescence probe in being able to study a large amount of organic ligands and biomolecules.展开更多
Mixed rare earth nitrates （REi（NO3）3） in the aqueous solution was mixed with tri-n-butyl phosphate （TBP, （n-C4H9O）3PO） dissolved in kerosene for the formation of their corresponding complexes （REi（NO3）3...Mixed rare earth nitrates （REi（NO3）3） in the aqueous solution was mixed with tri-n-butyl phosphate （TBP, （n-C4H9O）3PO） dissolved in kerosene for the formation of their corresponding complexes （REi（NO3）3·ni（n-C4H9O）3PO） at 303 K. The effects of initial concentrations of both TBP and mixed rare earth nitrates on the equilibrium constants of their complex formations were investigated. The complexes were formed almost immediately after mixing. The simultaneous formations reached their chemical equilibria within a few minutes by shaking the mixture at 200 r/min. The chemical equilibrium constants of the complex formations were independent of the initial TBP concentrations. However, they were decreased by reducing the concentration of REi（NO3）3. All equilibrium constants of the simultaneous complex formations were less than 0.7, while the average molar ratio of TBP to REi（NO3）3 of the complexes varied between 1.0 and 1.6. The chemical equilibrium constant for the formation of La（NO3）3·（n-C4H9O）3PO was 0.09, while that of Dy（NO3）3·（n-C4H9O）3PO was 0.68. The ascending sequence of chemical equilibrium constants for the simultaneous formations was La, Ce, Pr, Nd, Eu, Y, Sm, Gd, and Dy.展开更多
文摘By using Pillips and van Vechten theory, the chemical bond parameters and dielectric constants of REM (RE=rare earth,M=N,P,As,Sb) crystals were calculated.The values calculated of dielectric constants agree with the experimental values.
基金supported by Gazi University Research Project Unit (05/2007/18)Hacettepe University (0701602005)
文摘The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states （PDOS）, in order to identify the character of each band. The structural parameters （lattice constant, bulk modulus, pressure derivative of bulk modulus） and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.
文摘We have carried out density functional theory to study the lattice constants and electronic properties of LaB<sub>6</sub>, NdB<sub>6</sub>, Nd-doped LaB<sub>6</sub>, and La-doped NdB<sub>6</sub>. The lattice constant, intra-octahedral bond, inter-octahedral boron bond, and positional parameter (z) were calculated for LaB<sub>6</sub>, La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>, La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>, and NdB<sub>6</sub>. Our results show that the doped Nd increases the lattice constant of La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>. Likewise, La-doping leads to an increase in the lattice constant of the La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>. The PDOSs of LaB<sub>6</sub>, B of LaB<sub>6</sub>, La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>, B of La<sub>7</sub>Nd<sub>1</sub>B<sub>6</sub>, La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>, B of La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>, NdB<sub>6</sub>, and B of NdB<sub>6</sub> were calculated. La d-electron bands cross the Fermi energy, showing classical conductor behavior. The charge density results indicate that light and dark colors show high and low-intensity zones, respectively. La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub> has a low-density region and LaB<sub>6</sub> has a high-density region. The LaB<sub>6</sub> midpoint has strong charge density peaks. Weak peaks are also observed for La<sub>1</sub>Nd<sub>7</sub>B<sub>6</sub>. Thus, ternary REB<sub>6</sub> has good potential for many applications. This article reports an investigation of the electronic features and structural parameters of binary and ternary hexaborides.
文摘Fluorescence of Ce 3+ (aq) is very strong and thoroughly quenched when Ce 3+ forms complexes with ligands containing carboxylate or phosphate groups. This property is employed to develop a new simple method to determine formation constants of Ce 3+ complex system. Fluorescence intensity is used to determine concentration of Ce 3+ (aq) in complex solution, as it is proportional to the concentration of Ce 3+ (aq). In this paper, two examples, Ce 3+ malonic acid and Ce 3+ AMP(adenosine 5′ monophosphate), of fluorescence titration were made and association constants and association numbers of the two systems were deduced for the titration with Scatchard plot. The results are similar to those obtained by others. It is suggested that this Ce 3+ method is a promising fluorescence probe, as it is not only simple but also superior to other lanthanide fluorescence probe in being able to study a large amount of organic ligands and biomolecules.
文摘Mixed rare earth nitrates （REi（NO3）3） in the aqueous solution was mixed with tri-n-butyl phosphate （TBP, （n-C4H9O）3PO） dissolved in kerosene for the formation of their corresponding complexes （REi（NO3）3·ni（n-C4H9O）3PO） at 303 K. The effects of initial concentrations of both TBP and mixed rare earth nitrates on the equilibrium constants of their complex formations were investigated. The complexes were formed almost immediately after mixing. The simultaneous formations reached their chemical equilibria within a few minutes by shaking the mixture at 200 r/min. The chemical equilibrium constants of the complex formations were independent of the initial TBP concentrations. However, they were decreased by reducing the concentration of REi（NO3）3. All equilibrium constants of the simultaneous complex formations were less than 0.7, while the average molar ratio of TBP to REi（NO3）3 of the complexes varied between 1.0 and 1.6. The chemical equilibrium constant for the formation of La（NO3）3·（n-C4H9O）3PO was 0.09, while that of Dy（NO3）3·（n-C4H9O）3PO was 0.68. The ascending sequence of chemical equilibrium constants for the simultaneous formations was La, Ce, Pr, Nd, Eu, Y, Sm, Gd, and Dy.
