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61.
Recent joint theoretical and experimental investigations of Auger core-core-valence spectra of alkali adatoms on simple metals have revealed that such technique is capable to ascertain contributions from different adsorption environments in the signal [M.I. Trioni, S. Caravati, G.P. Brivio, L. Floreano, F. Bruno, A. Morgante, Phys. Rev. Lett. 93 (2004) 206802]. Consequently, to verify if such an effect is present also for other chemical species, we study theoretically the KLV transition of oxygen either as a bulk impurity or as an adsorbate in/on Al and Ag (jellium-like). We make use of the Fermi golden rule in which the matrix elements of the interaction are calculated within DFT. We verify that the relevant physical quantity of this phenomenon is the excited local density of states (LDOS), calculated within a region centered on the core ionized atom. The Auger rate for oxygen in Ag bulk displays a single asymmetric peak, while for adsorbed oxygen a second smaller feature at lower energies, and very close to the first one, appears. This unexpected result follows from the removal of the degeneracy of the m quantum number of the 2p states of oxygen at the surface. It is only displayed on the electronically less dense metal (Ag), but not on Al. 相似文献
62.
Shengqiang Liu Lansun ChenYoulin Jiang 《Journal of Mathematical Analysis and Applications》2002,271(1):124-138
In this paper, a two-species competitive model with stage structure is presented and studied. Results on the global extinction and permanence are given, which generalize the well-known three theorems for the two species competitive system and, moreover, they confirm the negative effect of stage structure on the permanence of populations as well as estimate the degree of such effect. Conclusions in this paper suggest that for a competitive community stage structure is also one of the important reasons that cause permanence and extinction. 相似文献
63.
Starting from a model of free Fermions in two dimensions with an arbitrary strong effective interaction, we derive a Ginzburg-Landau theory describing the crossover from BCS-superconductivity to Bose-condensation. We find a smooth crossover from the standard BCS-limit to a Gross-Pitaevski type equation for the order parameter in a Bose superfluid. The mean field transition temperature exhibits a maximum at a coupling strength, where the behaviour crosses over from BCS to Bose like with corresponding values of 2 Δ0/Tc ≈ 5 which are characteristic for high Tc superconductors. 相似文献
64.
Stephan H. Irsen Peter Kroll Richard Dronskowski Thomas E. Weirich Matthias Epple 《无机化学与普通化学杂志》2003,629(10):1751-1759
Tetrasulfur tetranitride, S4N4, reacts with elemental Cu within inert solvents to a black‐blue material of approximate composition Cu7S4N4 which is totally amorphous to X‐rays and which cannot be made crystalline by either thermal treatment or electron radiation. Cu7S4N4 explodes if heated above 234 °C or when subjected to mechanical shock to eventually yield copper(I) sulfide; this together with the characteristic infrared spectrum of Cu7S4N4 indicates the presence of molecular S4N4 units inside the amorphous phase. The metastable nature of Cu7S4N4 is also mirrored by electron microscopy which furthermore allows the structural characterization of its degradation products. Based on experimental EXAFS data offering characteristic Cu—N and Cu—S distances, a theoretical crystalline approximant of Cu7S4N4 was suggested and structurally optimized by density‐functional total‐energy calculations including periodic boundary conditions. This model incorporates a central S4N4 unit bonded to three shells of Cu atoms of different functionalities; in addition, a partial rupture of the S4N4 unit is likely to allow for a lowering of the total energy of the metastable phase. The latter observation supports the impossibility to make Cu7S4N4 crystallize using 4N4 crystallize using whatever kind of measures. 相似文献
65.
青岛港货运吞吐量的时间序列模型 总被引:2,自引:0,他引:2
运用时间序列分析方法对时间序列建立ARMA,ARIMA模型.搜集了青岛港1999年1月~2003年5月的货运吞吐量数据,对进行分析,建立了青岛港货运吞吐量的模型.通过预留的部分数据对模型进行检验,并对模型的残差进行检验,得出模型比较合理. 相似文献
66.
Michelle J. S. Spencer Andrew Hung Ian K. Snook Irene Yarovsky 《Surface science》2003,540(2-3):420-430
The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers. 相似文献
67.
Wolfgang W. Schoeller 《无机化学与普通化学杂志》2003,629(5):816-827
The particular role of the phosphaneiminato ligand as a donor is investigated for a) nitrenes (phosphinidenes) and carbenes and b) cubane formation with transition metals. Accordingly, and as shown for the case a) the ligand is a stronger π‐donor than an amino group and can be considered as a special case of imine‐type substituents. The latter are very effective in π‐donation. In the case b), i.e. the cubane formation with transition metals, one has to consider transition metals with a partially or completely filled d‐shell (with electrons). Hence depending on the transition metal, cubanes are build with weak ferromagnetic coupled or closed shell systems. For the cubanes with closed shell character the matter of insertion of halide anions is discussed. In the last chapter of the review the bond stretching in the dithionitrosyl complexes with rhenium is characterized. 相似文献
68.
采用PM 3半经验方法对肾上腺素和二甲亚砜与肾上腺素形成的 1∶1复合物的结构进行了几何优化 .在此基础上用密度泛函理论 (DFT)的B3LYP方法 ,分别在 6 31G、6 31G 、6 31+G 基组水平上进行了精确计算 ,并通过单点能计算考察了它们之间在形成各种复合物前后的能量和分子结构参数变化特点 .在各基组水平上所有物种的能量均进行零点振动能 (ZPVE)校正 .计算结果表明 ,二甲亚砜与肾上腺素能形成 6种稳定的复合物 ,在这些复合物中都具有较强的氢键作用 .计算结果能够解释有关实验现象 相似文献
69.
In this paper, we are concerned with the existence of positive periodic solution to a class of two-species ratio-dependent predator–prey diffusion model with time delay. By using the continuation theorem of coincidence degree theory, we transform this problem into a problem of calculating the topological degree of a continuous mapping, and then some sufficient conditions of the existence of positive periodic solution is established for the system. 相似文献
70.
V. Sree Krishna Chaitanya 《Nonlinear Analysis: Real World Applications》2005,6(5):845-857
In this paper, a structurally unstable man–machine system is considered and a rigorous mathematical analysis is performed to study the influence of time delays in the control force on stability of the equilibrium solution of this system. Results on stability, instability and conditions for the preservation of stability (instability), besides the existence of bifurcation are presented. 相似文献