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NO Adsorption on Ag/Pt(110)-(1×2) Bimetallic Surfaces: Unexpected Formation of Nitrite/nitrate Surface Species
Nitric oxide Ag-Pt bimetallic surface Nitrite/nitrate surface species Syner-getic effect
2012/4/5
NO adsorption on Ag/Pt(110)-(1×2) bimetallic surfaces at room temperature was inves-tigated by means of Auger electron spectroscopy, X-ray photoelectron spectroscopy and thermal desorption spectroscop...
A new parametrizable model of molecular electronic structure
parametrizable molecular electronic structure
2011/9/6
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over a...
Comparative Investigation of Mo(CO)6 Adsorption on Clean and Oxidized Si(111) Surfaces
Molybdenum hexacarbonyl SiO2/Si(111) Interaction High-resolution elec-tron energy loss spectroscopy
2012/4/5
Mo(CO)6 adsorption on the clean, oxygen-precovered and deeply oxidized Si(111) surfaces was comparatively investigated by high-resolution electron energy loss spectroscopy. The downward vibrational fr...
Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
Thermodynamic property Elastic property MgSiO3 perovskite
2012/4/5
The thermodynamic and elastic properties of magnesium silicate (MgSiO3) perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the de...
氧化锌中中性氮杂质第一性原理研究
第一性原理 氧化锌 氮 掺杂
2012/4/5
以第一性原理计算为基础，研究了氧化锌中中性氮杂质的原子和电子结构、缺陷形成能等．根据计算结果，氮杂质为深受主，因此对氧化锌的p型导电性没有贡献．在各种中性氮杂质中，替代氧位的氮有最低的形成能和最浅的受主能级，在富氧条件下替代锌位的氮的形成能次之．氮间隙在四面体位置不稳定，会自动弛豫到kick-out结构．尽管氮可能会占据八面体间隙位置，但由于形成能过高因此其浓度会较低．同时还讨论了各种掺杂情形下的...
High Resolution Crossed Molecular Beams Study on the F+HD→DF+H Reaction at Collision Energy of 8.19-18.98 kJ/mol
F+HD→DF+H Crossed molecular beam Rydberg tagging
2012/4/5
The crossed beams scattering dynamics of the F+HD→DF+H reaction have been studied at collision energies ranging from 8.19 kJ/mol to 18.98 kJ/mol using the high resolution H-atom Rydberg tagging time-o...
通过循环伏安法和旋转圆盘电极装置研究了2,2′-偶氮-双-(3-乙基苯并噻唑啉-6-磺酸)二铵盐(ABTS)，ABTS2-和ABTS·-氧化还原对在pH=4.4的磷酸缓冲溶液中和玻碳电极上的电化学和传质行为. 由不同转速下记录的i-E曲线， 得到在磷酸缓冲溶液的电极反应速率常数和传递系数以及ABTS2-的扩散系数分别为4.6×10-3 cm/s、0.28和4.4×10-6 cm2.
Structure and Magnetism of Co-implanted TiO2
Nanocomposite Ferromagnetic material Ion implantation
2012/4/5
Crystalline Co nanocomposites in the rutile TiO2 were synthesized by 180 keV Co ion beam implantation at temperature of 623 K with the fluence of 4×1016 cm-2. The structural and magnetic properties of...
All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution
All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond
2012/4/5
All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in ...
在烟雾腔系统内，辐照甲苯/CH3ONO/NO/空气混合系统，启动甲苯的光氧化反应. 利用同步辐射光电离质谱在线检测甲苯光氧化气相产物，并用气溶胶飞行时间质谱实时测量甲苯光氧化形成的二次有机气溶胶粒子. 实验结果表明，呋喃、甲基乙二醛，2-甲基呋喃、苯甲醛、甲基酚和苯甲酸是甲苯光氧化反应形成的气体相和粒子相的主要产物，而乙二醛、2-羟基-3-氧代-丁醛、硝基甲苯和甲基硝基酚只存在粒子相.
The efficiency of cavity sideband cooling of trapped molecules is theoretically investigated for the case where the IR transition between two rovibrational states is used as a cycling transition. The ...
Preparation of Aryldiazonium Salt Monolayers on Si(100) Surface by Chemomechanical Method
Chemomechanical Silicon Monolayer Aryldiazonium salt
2012/4/5
Functionalizing and patterning of the silicon surface can be realized simultaneously by the chemomechanical method. The oxide-coated crystalline silicon (100) surface is scratched with a diamond tool ...
High Resolution Crossed Molecular Beams Study on the F+HD→HF+D Reaction at Collision Energy of 5.43?18.73 kJ/mol
F+HD→HF+D Crossed molecular beam Rydberg tagging Reactive reso-nance
2012/4/5
The dynamics of F+HD→HF+D reaction has been studied at ten collision energies rang-ing from 5.43 kJ/mol to 18.73 kJ/mol using high-resolution H/D atom Rydberg tagging time-of-flight method. Product vi...
First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
Colossal magnetoresistance Electronic structure First principles Perovskite
2012/4/5
The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us-ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles....