用量子化学从头算方法计算含硼小体系的电子结构,然后用原子间相互作用对势处理奥氏体大体系,总能量为小体系与大体系的迭加.分析讨论了B在奥氏体中的占位、固溶度及对马氏体相变的影响,并与实验合金的成分、组织结构及性能进行了对比.Fe Cr Mn C B系实验合金随含硼量增加,原子平均结合能降低,越易产生摩擦诱发马氏体,提高其耐磨性.
Three methods including the atomic resolved density of state, charge difference density, and the transition density matrix are used to visualize metal to ligand charge transfer （MLCT） in ruthenium（II） ammine complex. The atomic resolved density of state shows that there is density of Ru on the HOMOs. All the density is localized on the ammine, which reveals that the excited electrons in the Ru complex are delocalized over the ammine ligand. The charge difference density shows that all the holes are localized on the Ru and the electrons on the ammine. The localization explains the MLCT on excitation. The transition density matrix shows that there is electron-hole coherence between Ru and ammine. These methods are also used to examine the MLCT in Os（bpy）2（p0p）Cl （＂Osp0p＂： bpy=2,2-bipyrldyl; p0p=4,4＇- bipyridyl） and the ligand-to-ligand charge transfer （LLCT） in Alq3. The calculated results show that these methods are powerful to examine MLCT and LLCT in the metal-ligand system.
