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Using the first-principle molecular dynamical calculations,we have studied the adatom self-diffusion mechanisms on fcc Al(001),(011) and (111) surfaces,On each surface,there are several mechanisms,among which there is one favour mechanism with the minimum barrier energy.The atomic exchange mechanism along the [100] direction on the (001) surface,the long bridge hopping mechanism along the [110] direction on the (011) surface,and the bridge hopping mechanism along the [112] directioin on the (111) surface are the favour mechanisms.The activation energy profiles for various self-diffusion mechanisms are studied in details. 相似文献
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The reaction behavior of the title complexes have been investigated by means of in situ IR in nitrogen atmosphere. It has been found that they enabled the acetic acid to convert to acetone and methane in different temperatures. The results indicate that the sequence of the ketonization reaction activity for the clusters was [V3OAT] > [VFe2OAT], [V2CrOAT] > [Fe3OAT], [VCr2OAT] > [Cr3OAT] [OAT = (mu 3-O) (mu-O2CCH3)6 (THF)3], and the sequence of the methanation reaction activity for the clusters was [Cr3OAT] > [VCr2OAT], [V2CrOAT] > [V3OAT] > [VFe2OAT], [Fe2OAH]. The ketonization reaction activity of [Fe3OAT] were obviously lower than that of [Fe3OAH] [OAH = (mu 3-O) (mu-O2CCH3)6 (H2O)3] and the methanation reaction activity of [Cr3OAT] were also much lower than that of [Cr3OAH]. The difference between [Fe3OAH], [Cr3OAT] and [Fe3OAH], [Cr3OAH] mentioned above were discussed. 相似文献
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本文合成La(Ⅲ)、Gd(Ⅲ)、Tb(Ⅲ)8-羟基喹啉固体配合物,通过对其光声光谱的分析,研究了8-羟基喹啉稀土配合物的荧光性质和驰豫过程。 相似文献
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According to a new electron screening theory,we discuss the beta decay rates of nuclide 56Fe,56Co,56Ni,56Mn,56Cr and 56V with and without strong electron screening (SES).The results show that SES has only a slight effect on the beta decay rates for ρ/μe 108 g/cm3.However the beta decay rates would be influenced greatly for ρ/μe 108 g/cm3.Due to SES,the maximum values of the C-factor (in %) on beta decay rates of 56Fe,56Co,56Ni,56Mn,56Cr and 56V is of the order of 95.03%,35.02%,98.05%,80.33%,98.30% and 98.71% at T9 = 4.0 and 98.83%,98.89%,99.65%,10.32%,4.10% and 40.21% at T9 = 7.0,respectively. 相似文献