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of Materials Science and Engineering, Hunan University, Changsha 410082, China) Abstract: A first-principles calculation method based on density functional theory was used to investigate the crystal... interactions between Ni and H within NiH4 units in both of the hydrides. Key words: Mg2NiH4; density functional theory; formation heat; electronic structure  ......
Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite LI Yu-qiong1, CHEN Jian-hua2, 3, CHEN Ye2, GUO Jin3 1. School of Chemistry and Chemical... using density functional theory (DFT), and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods. The cell volume expands due to the presence of impurity. Co......
, Central South University, Changsha 410083 China; 2. School of Chemistry and Chemical Engineering, Xinjiang University, Urumuqi 830046, China) Abstract: Quantum chemistry density functional theory... is calculated to be 5.825×10-16 s-1 using classical transition state theory. Key words: nitrilotriacetic acid; reaction mechanism; density functional theory; transition states  ......
Abstract: The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures (260, 320, 400 and 600 GPa) were investigated by the density functional theory (DFT... at different pressures. Key words: first principles; novel Na-hP4 phase; high pressure phase; density functional theory; electronic structure; optical properties 1 Introduction At ambient conditions......
with oxygen by means of density functional theory(DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energy profile was plotted...Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Cebearing Aerosol Particle Formation谢波1,WANG Qingqing2,龙兴贵1,HU Sheng1,GAO Tao21. Institute of Nuclear Physics......
LaNi4Co储氢合金电子结构的理论分析 陈人杰1,李丽3,王敬3,吴锋3,陈实3 (1.国家高技术绿色材料发展中心,北京,100081;2.清华大学,北京,100084;3.北京理工大学化工与环境学院,北京,100081) 摘要:基于密度泛函理论并采用总体能量法,对2c和3g位Ni分别被Co取代后的LaNi4Co储氢合金进行了电子结构分析,计算了LaNi5优化几何结构及其结构参数与性质,该方法可为该类合金的结构预测提供理论依据.并对LaNi4Co的总体能量和电子态密度进行了分析.根据计算结果,分析了LaNi4Co的电子结构,及Co取代前后合金中电子结构的变化. 关键词:理论分析; 电子结构; 密度泛函理论; theoretical analysis; electronic structure; density functional theory; [全文内容正在添加中] ......
measurements, FTIR determination and density functional theory (DFT) calculation. The flotation results demonstrated that HEPA exhibited superior collecting performance compared with styrene phosphonic... measurement. Key words: (1-hydroxy-2-methyl-2-octenyl) phosphonic acid; cassiterite; adsorption; flotation; density functional theory 1 Introduction The first recorded cassiterite flotation was at Altenberg......
on the density functional theory, and the mechanism of improved properties on Ni doped MgH2 systems were also analyzed. The results show that although both Ni substitution and Mg vacancies are effective... with lower stability forming, the dehydrogenating properties on Ni doped MgH2 systems are improved. Key words: MgH2; Ni doping; density functional theory; dehydrogenating properties  ......
come from both grinding environments and lattice substitutions in spodumene. Density functional theory (DFT) calculation revealed that Fe and Ca could exist as lattice substitutions on the spodumene... substitution; metal ion impurities; density functional theory (DFT) calculation; spodumene; cleavage; flotation 1 Introduction Lithium and several of its compounds, as critical and strategic materials, have been......
-potential method based on the density functional theory (DFT). The effects of doping on crystal structures, energy bands, density of states (DOS) and optical properties were analyzed. The results show... doped samples in the optical spectra.Key words:TiO2; Fe-S co-doping; density functional theory; crystal structure; red-shift......