GeoERT IP 2401四维遥测多功能高密度极化率仪,采用一套金属电极就可以同时测量高密度极化率和高密度电阻率,解决了金属电极的极化问题,拓宽了高密度电法在矿产地质、水文地质、环境地质、工程地质方面的应用。利用滤波、叠加和相关检...GeoERT IP 2401四维遥测多功能高密度极化率仪,采用一套金属电极就可以同时测量高密度极化率和高密度电阻率,解决了金属电极的极化问题,拓宽了高密度电法在矿产地质、水文地质、环境地质、工程地质方面的应用。利用滤波、叠加和相关检测技术提高抗干扰能力;仪器输出功率大,自动调节供电电压,大大提高了勘探深度。多道技术可以做三维高密度电法勘探,采用遥控技术可以进行时移四维高密度电法勘探,追踪地质异常的变化规律。展开更多
Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin p...Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.展开更多
Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicat...Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.展开更多
The hydrolysis process of Ru（III） complex （HL）[trans-RuC14L（dmso-S）] （L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide） （1）, a potential antitumor complex similar to the well-known antitumor agent ...The hydrolysis process of Ru（III） complex （HL）[trans-RuC14L（dmso-S）] （L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide） （1）, a potential antitumor complex similar to the well-known antitumor agent （Him）[trans-RuC14 （dmso-S）（im）] （NAMI-A, im=imidazole）, was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.展开更多
The electrochemical corrosion behavior of Ti（C,N）-based cermets with different Mo2C additions was investigated in freely aerated 10% H2SO4 and potentiodynamic polarization of all the materials was conducted from -0....The electrochemical corrosion behavior of Ti（C,N）-based cermets with different Mo2C additions was investigated in freely aerated 10% H2SO4 and potentiodynamic polarization of all the materials was conducted from -0.5 to 1.5 V. There are two passive regions for all polarization curves. The first should be attributed to passive film formation due to Ti（C,N）, while the second may be due to the presence of Ni. Corrosion current density increases with M02C content increasing, from 2.06×10^-3 to 6.70×10^-3 mA/cm2. It is indicated that the corrosion resistance of Ti（C,N）-based cermets decreases with the increase of Mo2C addition. A skeleton of Ti（C,N） gains is observed after dissolution of Ni. The inner rim of cermets, rich in Mo2C, is corroded along with Ni binder and is more serious with the increase of Mo2C content. The secondary carbide Mo2C can be oxidized and dissolved in sulphuric acid.展开更多
文摘GeoERT IP 2401四维遥测多功能高密度极化率仪,采用一套金属电极就可以同时测量高密度极化率和高密度电阻率,解决了金属电极的极化问题,拓宽了高密度电法在矿产地质、水文地质、环境地质、工程地质方面的应用。利用滤波、叠加和相关检测技术提高抗干扰能力;仪器输出功率大,自动调节供电电压,大大提高了勘探深度。多道技术可以做三维高密度电法勘探,采用遥控技术可以进行时移四维高密度电法勘探,追踪地质异常的变化规律。
文摘Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.
基金This work was supported by the National Natural Science Foundation of China （No. 10574096） the Research Fund for the Doctoral Program of High Education （No. 20050610010）.
文摘Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.
基金This work was supported by the National Natural Science Foundation of China （No.20903027）, the Natural Science Foundation of Guangdong Province （No.9452402301001941）, and the Doctor Startup Fund of Guangdong Medical College （No.XB0802 and No.XB0804）.
文摘The hydrolysis process of Ru（III） complex （HL）[trans-RuC14L（dmso-S）] （L=l-methyl-l,2,4- triazole and dmso-S=S-dimethyl sulfoxide） （1）, a potential antitumor complex similar to the well-known antitumor agent （Him）[trans-RuC14 （dmso-S）（im）] （NAMI-A, im=imidazole）, was investigated using density functional theory combined with the conductor-like polarizable continuum model approach. Tile structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex were obtained. For the first hydrolysis step, complex 1 has slightly higher barrier energies than the reported anticancer drug NAMI-A, and the result is in accordance with the experimental evidence indicating larger half-life for complex 1. For the second hydrolysis step, the formation of cis-diaqua species is thermodynamic preferred to that of trans isomers. In addition, on the basis of the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities of hydrolysis products by pertinent biomolecules is revealed and predicted.
基金Project(51074110) supported by the National Natural Science Foundation of ChinaProject(10GGZD080GX-268) supported by Chengdu Science and Technology Program, China
文摘The electrochemical corrosion behavior of Ti（C,N）-based cermets with different Mo2C additions was investigated in freely aerated 10% H2SO4 and potentiodynamic polarization of all the materials was conducted from -0.5 to 1.5 V. There are two passive regions for all polarization curves. The first should be attributed to passive film formation due to Ti（C,N）, while the second may be due to the presence of Ni. Corrosion current density increases with M02C content increasing, from 2.06×10^-3 to 6.70×10^-3 mA/cm2. It is indicated that the corrosion resistance of Ti（C,N）-based cermets decreases with the increase of Mo2C addition. A skeleton of Ti（C,N） gains is observed after dissolution of Ni. The inner rim of cermets, rich in Mo2C, is corroded along with Ni binder and is more serious with the increase of Mo2C content. The secondary carbide Mo2C can be oxidized and dissolved in sulphuric acid.
