密度泛函理论研究碱金属原子在完美氧化镁(001)表面的吸附

基于平面波赝势法的密度泛函理论系统地研究了孤立碱金属原子(锂、钠、钾、铷、铯)在完美氧化镁(001)表面的吸附. 锂在氧位表面上的吸附能是0.72 eV,大约是其它碱金属的3倍. 锂和表面氧之间较强的相互作用主要是来源于共价键的作用,这可由态密度和差分电荷密度的分析所证实. 讨论碱金属在MgO(001)表面吸附的成键机理.     

Thermal stability of HfO2/Si（001） films prepared by electron beam evaporation in ultrahigh vacuum using atomic oxygen

HfO2 films on silicon substrates have been prepared by electron beam evaporation in ultrahigh vacuum using atomic oxygen.Synchrotron radiation photon-electron spectroscopy was used to investigate the thermal stability of HfO2 films under an ultrahigh vacuum environment.At the temperature of 750℃,HfO2 films begin to decompose.After being further annealed at 850℃ for 3 min,HfO2 films decomposes completely,partially to form Hf-silicide and partially to form gaseous HfO.Two chemical reactions are responsible for this decomposition process.A small amount of Hf-silicide,which is formed at the very beginning of growth,may result in the films grown subsequently to be loosened,and thereby leads to a relatively low decomposition temperature.