排序方式: 共有51条查询结果,搜索用时 31 毫秒
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采用基于密度泛函理论的第一性原理计算方法,研究了Ag-Mg-Zn合金中金属间化合物AgMg,Mg4Zn8和Ag8Mg4Zn4在高温高压下的结构稳定性、弹性性能和热动力学性质.理论计算结果与实验值和其他的理论结果符合得非常好.研究表明:金属间化合物AgMg,Mg4Zn8和Ag8Mg4Zn4在零温零压下是力学稳定的;Mg4Zn8和Ag8Mg4Zn4为延性相,而AgMg则为脆性相;在这三种金属间化合物中,Ag8Mg4Zn4的塑性最好,AgMg的塑性最差.利用准谐Debye模型,讨论了高温高压下Ag-Mg-Zn合金中金属间化合物的摩尔振动内能Uvib,m,摩尔Helmholtz振动自由能Avib,m,摩尔振动熵Svib,m,摩尔定容热容Cv,m,摩尔定压热容Cp,m,热膨胀系数α,Griüneisen 参量γ和Debye温度(O). 相似文献
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We study the pure leptonic decays Bs,d → μ^μ^- in a Flavor Changing ZI Model. From the recent measurements of the branching ratios B(Bs,d → μ^μ^-), we have derived the bounds on the effective μ-μ-Z' lepton coupling Bμμ^L. We find that, (i) if neglecting the contribution from the right-handed lepton coupling R L Bμμ^R, we obtain 1.32 〈 Bμμ^L 〈 3.32; (ii) if considering the contribution from the right-handed lepton coupling Bμμ^R and setting Bμμ^R and setting Bμμ^L= Bμμ^R, we obtain 0.99 〈 Bμμ^L 〈 2.19. Our results could be useful for researching Z' effects. 相似文献
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在卡里普索(CALYPSO)结构预测的基础上,采用密度泛函理论(DFT)B3LYP方法,优化得到PdSi_n(n=1~15)团簇的基态结构,对其电子性质、红外光谱和拉曼光谱进行了讨论.结果表明,PdSi_n(n=1~15)团簇的基态构型随n值的增大由平面结构向立体结构演化;当n≤4时,PdSi_n团簇的红外与拉曼活性在450~500 cm-1范围内表现较好,当n≥5时,PdSi_n团簇的红外与拉曼活性在50~500 cm~(-1)范围内表现较好. 相似文献
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运用密度泛函理论(DFT)中的B3LYP方法,在6-311G(d)基组的水平上对Mg2Sin(n=1~9)团簇的多种可能几何构型进行了结构优化,获得了各个尺寸下团簇的最低能量结构,随后对最低能量构型的稳定性、红外光谱与拉曼光谱性质进行了理论研究。结果发现:当n≥3时,Mg2Sin团簇的基态构型均为立体结构;Mg原子的掺入提高了体系的化学活性;Mg2Si4与Mg2Si6是幻数结构;在相同的观察频段内,Mg2Si4团簇的红外光谱只有一个强振动峰,拉曼光谱强振动峰的个数较多且位于高频段内,其拉曼活性较强,与之相反,Mg2Si6团簇的红外光谱强振动峰个数较多,而拉曼光谱强振动峰则只有一个,表明其红外活性较强。 相似文献
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Structure,stability and electronic properties of SrSin (n : 1-12) clusters: Density-functional theory investigationStructure,stability and electronic properties of SrSin (n : 1-12) clusters: Density-functional theory investigation 下载免费PDF全文
Geometric structures, stabilities, and electronic properties of SrSin (n = 1-12) clusters have been investigated using the density-functional theory within the generalized gradient approximation. The optimized geometries indicate that one Si atom capped on SrSin_ 1 structure and Sr atom capped Sin structure for difference SrSin clusters in size are two dominant growth patterns. The calculated average binding energy, fragmentation energy, second-order energy difference, the highest occupied molecular orbital, and the lowest unoccupied molecular orbital (HOMO-LUMO) gaps show that the doping of Sr atom can enhance the chemical activity of the silicon framework. The relative stability of SrSi9 is the strongest among the SrSin clusters. According to the mulliken population and natural population analysis, it is found that the charge in SrSin clusters transfer from Sr atom to the Sin host. In addition, the vertical ionization potential, vertical electron affinity, and chemical hardness are also discussed and compared. 相似文献
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本文采用密度泛函理论,结合周期性平板模型,通过对原子H、N、O、S和C,分子CO、N2、NH3、NO,以及自由基CH3、CH、CH2、OH在Ni(100)表面吸附的研究,比较了它们的吸附能,稳定吸附位点,吸附结构及扩散能垒等信息. 这些吸附质与表面结合能力从小到大依次是N2相似文献
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The equilibrium geometries, relative stabilities, and electronic properties of Ca2Sin (n = 1-11) clusters have been systematically investigated by using the density function theory at the 6-311G (d) level The optimized geometries indicate that the most stable isomers have three-dimensional structures for n = 3-11. The electronic properties of Ca2 Sin (n = 1-11) dusters axe obtained through the analysis of the natural charge population, natural electron configuration, vertical ionization potential, and vertical electron affinity. The results show that the charges in corresponding Ca2Sin clusters transfer from the Ca atoms to the Sin host. Based on the obtained lowest-energy geometries, the size dependence of cluster properties, such as averaged binding energies, fragmentation energies, second-order energy differences, HOMO- LUMO gaps and chemical hardness, are deeply discussed. 相似文献
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运用密度泛函理论中的杂化密度泛函B3LYP方法,对RbSi_n~q(n=2-12;q=±1)进行了系统的研究。结果发现:大多数RbSi_n~(±1)团簇的基态结构与对应中性Rb Sin团簇的结构不相同,这与电离势及电子亲和能的讨论结果相吻合;得失电子明显提高了体系的稳定性,Rb Si_(2,5)~(+1)与Rb Si_(2,5,10)~(-1)分别是对应团簇中的相对稳定结构;Rb原子总是占有正电荷并且其内部发生了spd杂化。最后讨论了团簇的极化率与最高占据轨道-最低未占据轨道能隙之间的关系。 相似文献
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In this paper, we calculate the branching ratios of Λb→pK- and pπ- decays in the avor changing Z' model. We nd that the branching ratios for these two decay modes are sensitive to the contributions of the Z' boson. For Λb→pK- decay, if the left-handed couplings are equal to the right-handed couplings, the branching ratio of this decay could match up to the currently experimental data for ξs=0.01 and -52°<φsL<132°, or ξs=0.004 and 0°<φsL<84°; if only the left-handed couplings are considered, it could match up to the experimental data for ξs=0.01 and -10°φsL<138°. And for Λb→pK- decay, if the left-handed and right-handed couplings are equal, the branching ratio of Λb→pK- decay may be consistent with the currently experimental data with ξd=0.05 and -135°φdL<43°, if only the left-handed couplings are considered, it may be consistent with ξd=0.05 and -114°φdL<8°. 相似文献