Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and （311） Stepped Surface

Introduction Atom adsorption on transition metal surfaces has attracted special attention as a base for understanding the fundamental processes of oxidative catalysis. Particularly interesting is the adsorption and diffusion of oxygen on well-defined metal surfaces. An oxygen covered palladium surface, for example, plays a central role in several important reactions such as oxidation of carbon monoxide and ammonia. In particular, the (100), (111), (110) surfaces and the interactions with oxyge…     

Fe_(6-x)Al_x团簇的结构和磁性能

在密度泛函理论的BPW91水平上,对Fe6-xAlx团簇进行了结构优化,并将获得的最低能结构进行稳定性分析以及电子结构和磁性能的计算.计算结果表明,铁原子倾向团聚在一起并占据最高配位,Al原子则倾向分布在铁簇的周围尽最大可能地与Fe配位成键.Fe6-xAlx团簇的磁性随Al原子数目增加呈现下降趋势,自然轨道分析揭示Fe4s和Al3s与Fe3d之间的杂化是导致团簇磁矩下降的主要原因.     

纳米级无机聚钼酸盐“二级有序聚集体”

介绍了纳米级水溶性无机聚钼酸盐分子的逐步生长合成, 对近年来水溶液中纳米级无机聚钼酸盐分子的奇特自聚集行为进行了简述, 从两亲分子“有序聚集体”概念的角度, 提出了水溶性纳米级无机聚钼酸盐“二级有序聚集体”的概念.