Density functional study on the bimetallic Ti_mZr_n(n+m ≤ 5) clusters and their interactions with H_2

Equilibrium geometries, stabilities, and electronic properties of small Ti_mZr_n(n + m ≤ 5) clusters were investigated using the density functional method. The ground states were determined, and it was found that the larger clusters and those consisting of more Zr atoms are more stable. The electronic properties of the clusters were discussed based on HOMO-LUMO gaps, vertical ionization potentials(VIP), and vertical electron affinities(VEA). Furthermore, we studied the interactions between those clusters and molecular hydrogen, and found that in all the cases dissociative chemisorptions occurred. According to the chemisorption energies, the pure Zr clusters are relatively more active towards H_2 when compared with the others except Ti_3Zr, which shows the highest activity. The magnetic moments of Ti_mZr_n and Ti_mZr_nH_2 were also compared, and the results show that the hydrogenated clusters have the same or decreased total magnetic moments with respect to the bare clusters except for Ti_3Zr_2.     

电感耦合等离子体质谱法分析粉煤灰漂珠中的微量元素

建立了一种电感耦合等离子体质谱法测定粉煤灰漂珠中微量元素的方法,检出限为0.002~0.01 ng/mL,相对标准偏差为1.4%~2.5%(n=10)。用该方法分析了标准物质(GBW 07103)和德州、衡水的粉煤灰漂珠样品中的微量元素,标准物质分析结果与参考值一致,实际样品加标回收率为87.9%~105.6%。     

镁铝类氢类氦类锂离子双电子复合速率研究

镁铝类氢类氦类锂离子经中间双激发态进行的双电子复合过程在用双示踪元素谱线强度比研究ICF电子温度中占有很重要的地位。计算了双电子复合经不同Rydberg态跃迁通道的复合速率系数,并给出不同离化度的总的双电子复合速率系数的变化规律,比较了它们在不同电子温度和不同跃迁通道的异同,对研究X射线激光、等离子体温度诊断等诸多应用领域提供了有价值的原子数据。