锂离子电池正极材料LiFePO4的密度泛函研究

采用密度泛函(B3LYP)方法计算锂离子电池正极材料LiFePO4/FePO4,净电荷和共价键级的计算结果都表明磷氧原子间作用力最强,锂氧原子间作用力最弱,有利于Li离子在晶格中的自由移动.以Li/LiFePO4锂离子电池的平均电压为3.2 V,和实验值3.4 V基本一致.态密度分析表明FePO4和LiFePO4都是典型的半导体,O原子轨道主要贡献总态密度靠费米能级价带一侧,Fe原子轨道主要贡献总态密度靠费米能级导带一侧.     

黑龙江中药党参中微量元素分析

用发射光谱、吸收光谱和电位法，对党参中微量元素进行定性定量分析，并通过数理统计方法对实验数据作Ｆ、ｒ、Ｑ检验及变异系数、可信度的计算、方法得当。对中药配伍提供了参考。     

蒽醌类染料的电化学行为研究

采用玻碳电极研究了蒽醌类染料的电化学行为.研究发现,由活性艳蓝KN-R表现出的伏安特性可推断出负电位区发生的是蒽醌基和氢醌基的互变反应,正电位区发生的是氨基的氧化反应.由分散红3B的伏安图可推断出在负电位区发生的是蒽醌基的还原,在正电位区存在氨基和羟基的氧化还原反应.而分散蓝2BLN的伏安图能推断出负电位区的蒽醌基的还原反应,但正电位区只能观察到一个氧化峰.     

Effect of Uniaxial Strain on Band Gap of Armchair-Edge Graphene Nanoribbons

Based on the tight-binding approximation, analytical solutions of the energy dispersion and band gap of armchair-edge graphene nanoribbons （AGNRs） under uniaxial strains are derived. Subsequent numerical results on band gap are found to be consistent with the analytical solutions. It is shown that the energy gap of AGNRs is sensitive to the uniaxial strains and is predicted to change with a V shape as a function of the applied uniaxial strain. It is interesting to find that the uniaxial strain could induce metal-semiconductor transition for the AGNRs with a width of n=3m＋2 （（3m ＋ 2）-AGNRs） and semiconductor-metal-semiconductor phase transition for the （3m ＋ 1）-AGNRs, but no phase transition is induced for the 3m-AGNRs.