The structure factors of any crystal structure can be simulated from its atomic coordinates (and temperature factors) in a SHELXL-97 run on a dummy hkl in which only the scale factor is refined. The squares of the str...The structure factors of any crystal structure can be simulated from its atomic coordinates (and temperature factors) in a SHELXL-97 run on a dummy hkl in which only the scale factor is refined. The squares of the structure factors are retrieved from the fcf, and such simulated data are used in the revision of the space groups of several incorrectly-refined crystal structures. Two cases, a P1 to P1 revision and a chemically-incorrect structure that is refined in a correct space group, are discussed.展开更多
A novel coordination polymer [Ag(pyta)]n (pyta? = 4-pyridylthioacetate) containing b ound thioether sulfurs and single-stranded helical chains has been synthesized and structurally characterized.
The autocatalytic deposition of Ni-Zn(Fe)-P alloys has been carried out on substrate of carbon steel from a bath containing nickel sulfate, zinc sulfate, sodium hypophosphite, sodium citrate and boric acid. The effect...The autocatalytic deposition of Ni-Zn(Fe)-P alloys has been carried out on substrate of carbon steel from a bath containing nickel sulfate, zinc sulfate, sodium hypophosphite, sodium citrate and boric acid. The effects of pH and the molar ratio of NiSO_4/ZnSO_4 on the deposition rate and the composition of deposits have been studied. It was found that the presence of zinc sulfate in the bath has an inhibitory effect on the alloy deposition. The structure and the surface morphology of Ni-Zn(Fe)-P coatings were characterized with XRD and SEM, respectively. The alloys plated under the experimental conditions consisted of an amorphous phase coexisting with a crystalline cubic Ni phase(poly-crystalline). The surface morphology of the coating is dependent on the deposition parameters. The corrosion resistance of the Ni-Zn(Fe)-P deposits was examined via mass loss tests and anodic polarization measurements, respectively. The results show that the surface morphologies of the deposits and the corrosion resistance of the deposits have been improved. The results of mass loss tests almost accord with those of anodic polarization measurements. The corrosion mechanisms of Ni-Zn(Fe)-P alloys in ~NaCl and NaOH solutions were investigated by means of EDX. The deposit immersed in an NaCl or an NaOH solution contains more content of oxygen and less contents of the metals(except Fe) than that placed in air, which shows that the NaCl or NaOH solution can accelerate the oxidation of the deposit.展开更多
The title complex, potassium triethylenetetraaminehexaacetatodi [oxo-vanadium (Ⅳ)] hexahydrate K2[V2O2(ttha)]6(H2O), was synthesized in aqueous solution and its crystal structure has been determined by X-ray diffract...The title complex, potassium triethylenetetraaminehexaacetatodi [oxo-vanadium (Ⅳ)] hexahydrate K2[V2O2(ttha)]6(H2O), was synthesized in aqueous solution and its crystal structure has been determined by X-ray diffraction. The complex belongs to a triclinic system, space group P?with a = 6.645(1), b = 9.870(2), c = 13.263(3) ? a = 70.68(3), b = 76.27(3), g = 71.66(3), V = 770.5(3) 3, Mr = 808.58, Dc = 1.743 g/cm3, Z = 1, m = 0.968 mm-1, l(MoKa) = 0.71073 and F(000) = 416. The final R = 0.0465 and wR = 0.1091 for 2974 observed diffractions with I ≥ 2s(I). In the complex, the V atom is octahedrally coordinated to the oxo ligand, two N and three O atoms of the triethylenetetraaminehexaacetic (TTHA) ligand. All of the ten chelating sites are coordinated to the two vanadium atoms, and the coordination octahedron is distorted. Each [V2O2(ttha)]2- ion is further connected by the K+ ions through carboxyl groups of TTHA6- ion, forming a two dimensional network structure.展开更多
The nucleation mechanisms of cobalt from sulfate solutions were studied by utilizing the electrochemical technique, chronoamperometry. It was found that the recorded current-time transients introduced from 1.0 mol/L C...The nucleation mechanisms of cobalt from sulfate solutions were studied by utilizing the electrochemical technique, chronoamperometry. It was found that the recorded current-time transients introduced from 1.0 mol/L CoSO4 solution were complexes with unusual shapes. All characteristic features were identified as separate process. The instantaneous or progressive nucleation with 2D or 3D growth exists during the cobalt deposition, depending on the applied potentials.展开更多
Hydroxyapatite (HAP) coatings were deposited onto titanium substrates by electrophoretic deposition (EPD) fromethanol. The results indicated that the addition of very small amount of HCI resulted in a decrease in the ...Hydroxyapatite (HAP) coatings were deposited onto titanium substrates by electrophoretic deposition (EPD) fromethanol. The results indicated that the addition of very small amount of HCI resulted in a decrease in the aging timeas well as the suspension concentration required to obtain a coating. In addition, the results revealed the existenceof a critical saturated voltage (Vsat), which had significant effect on the quality of deposition. The mean interfacialshear strengths of HAP coatings after sintering were found to be greater than 13 MPa.展开更多
The geometries, bondings, and vibrational frequencies of C 2n H ( n =3-9) and C 2n -1 N( n =3-9) were investigated by means of density functional theory(DFT). The vertical excitation energies for th...The geometries, bondings, and vibrational frequencies of C 2n H ( n =3-9) and C 2n -1 N( n =3-9) were investigated by means of density functional theory(DFT). The vertical excitation energies for the X 2Π→ 2Π transitions of C 2n H( n =3-9) and for the X 2Σ→ 2Π and the X 2Π→ 2Π transitions of C 2n -1 N( n =3-9) have been calculated by the time-dependent density functional theory(TD-DFT) approach. On the basis of present calculations, the explicit expression for the wavelengths of the excitation energies in linear carbon chains is suggested, namely, λ 0=[1240 6A/(2+[KF(]3n+6-3n+3)](1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively. (1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively.展开更多
文摘The structure factors of any crystal structure can be simulated from its atomic coordinates (and temperature factors) in a SHELXL-97 run on a dummy hkl in which only the scale factor is refined. The squares of the structure factors are retrieved from the fcf, and such simulated data are used in the revision of the space groups of several incorrectly-refined crystal structures. Two cases, a P1 to P1 revision and a chemically-incorrect structure that is refined in a correct space group, are discussed.
文摘A novel coordination polymer [Ag(pyta)]n (pyta? = 4-pyridylthioacetate) containing b ound thioether sulfurs and single-stranded helical chains has been synthesized and structurally characterized.
文摘The autocatalytic deposition of Ni-Zn(Fe)-P alloys has been carried out on substrate of carbon steel from a bath containing nickel sulfate, zinc sulfate, sodium hypophosphite, sodium citrate and boric acid. The effects of pH and the molar ratio of NiSO_4/ZnSO_4 on the deposition rate and the composition of deposits have been studied. It was found that the presence of zinc sulfate in the bath has an inhibitory effect on the alloy deposition. The structure and the surface morphology of Ni-Zn(Fe)-P coatings were characterized with XRD and SEM, respectively. The alloys plated under the experimental conditions consisted of an amorphous phase coexisting with a crystalline cubic Ni phase(poly-crystalline). The surface morphology of the coating is dependent on the deposition parameters. The corrosion resistance of the Ni-Zn(Fe)-P deposits was examined via mass loss tests and anodic polarization measurements, respectively. The results show that the surface morphologies of the deposits and the corrosion resistance of the deposits have been improved. The results of mass loss tests almost accord with those of anodic polarization measurements. The corrosion mechanisms of Ni-Zn(Fe)-P alloys in ~NaCl and NaOH solutions were investigated by means of EDX. The deposit immersed in an NaCl or an NaOH solution contains more content of oxygen and less contents of the metals(except Fe) than that placed in air, which shows that the NaCl or NaOH solution can accelerate the oxidation of the deposit.
基金the National Natural Science Foundation of China (20173046)
文摘The title complex, potassium triethylenetetraaminehexaacetatodi [oxo-vanadium (Ⅳ)] hexahydrate K2[V2O2(ttha)]6(H2O), was synthesized in aqueous solution and its crystal structure has been determined by X-ray diffraction. The complex belongs to a triclinic system, space group P?with a = 6.645(1), b = 9.870(2), c = 13.263(3) ? a = 70.68(3), b = 76.27(3), g = 71.66(3), V = 770.5(3) 3, Mr = 808.58, Dc = 1.743 g/cm3, Z = 1, m = 0.968 mm-1, l(MoKa) = 0.71073 and F(000) = 416. The final R = 0.0465 and wR = 0.1091 for 2974 observed diffractions with I ≥ 2s(I). In the complex, the V atom is octahedrally coordinated to the oxo ligand, two N and three O atoms of the triethylenetetraaminehexaacetic (TTHA) ligand. All of the ten chelating sites are coordinated to the two vanadium atoms, and the coordination octahedron is distorted. Each [V2O2(ttha)]2- ion is further connected by the K+ ions through carboxyl groups of TTHA6- ion, forming a two dimensional network structure.
文摘The nucleation mechanisms of cobalt from sulfate solutions were studied by utilizing the electrochemical technique, chronoamperometry. It was found that the recorded current-time transients introduced from 1.0 mol/L CoSO4 solution were complexes with unusual shapes. All characteristic features were identified as separate process. The instantaneous or progressive nucleation with 2D or 3D growth exists during the cobalt deposition, depending on the applied potentials.
基金The project was financially supported by the State Plan and Development Committeethe Natural Science Foundation of Fujian Province (grant No.E0010003).
文摘Hydroxyapatite (HAP) coatings were deposited onto titanium substrates by electrophoretic deposition (EPD) fromethanol. The results indicated that the addition of very small amount of HCI resulted in a decrease in the aging timeas well as the suspension concentration required to obtain a coating. In addition, the results revealed the existenceof a critical saturated voltage (Vsat), which had significant effect on the quality of deposition. The mean interfacialshear strengths of HAP coatings after sintering were found to be greater than 13 MPa.
基金Supported by the National Natural Science Foundation of China( Nos.2 0 1730 4 2 ,2 0 2 330 2 0 and2 0 0 2 10 0 2 ) and Trans-Century Training Programm e Foundation of the Educational Ministry of China
文摘The geometries, bondings, and vibrational frequencies of C 2n H ( n =3-9) and C 2n -1 N( n =3-9) were investigated by means of density functional theory(DFT). The vertical excitation energies for the X 2Π→ 2Π transitions of C 2n H( n =3-9) and for the X 2Σ→ 2Π and the X 2Π→ 2Π transitions of C 2n -1 N( n =3-9) have been calculated by the time-dependent density functional theory(TD-DFT) approach. On the basis of present calculations, the explicit expression for the wavelengths of the excitation energies in linear carbon chains is suggested, namely, λ 0=[1240 6A/(2+[KF(]3n+6-3n+3)](1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively. (1-B e -Cn ), where A=3 24463, B=0 90742 , and C = 0 07862 for C 2n H, and A=2 94714, B=0 83929 , and C =0 08539 for C 2n -1 N. In consideration of a comparison of the theory with the experiment, both the expressions are modified as λ 1=0 92( λ 0+100) and λ 1= 0 95( λ 0+90) for C 2n H and C 2n -1 N, respectively.
