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71.
Within a unified theoretical framework, we extract the omnidirectional effective acoustic parameters for the metafluid consisting of isotropic fluid cylinders embedded in an isotropic fluid background. Besides the analytical formulas for the effective parameters reported previously, i.e., the bulk modulus and the mass density perpendicular to the cylinders, we also derive a simple expression for the effective mass density parallel to the cylinders. As expected, these two effective mass densities are not identical and constitute an anisotropic density tensor. Such intrinsic anisotropy can be engineered much stronger than the pure in-plane anisotropy induced by either anisotropic lattices or anisotropic scatterers. 相似文献
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在相对论有效原子实势近似下,用密度泛函理论方法,对Pdn(n=2,3,4),Yn(n=2,3,4),PdnY(n=1,2,3,4),PdYn(n=2,3,4),Pd2 Yn(n=2,3,4)团簇的各种可能的几何构型进行全优化计算,得到它们的基态结构和 光谱性质.结果表明,由于 Jahn-Teller效应, Pd4和Y4的基态结 构为Cs构型,P d3和Y3为C2v 构型;混合微团簇Pd3Y,Pd 4Y,PdY3,PdY4 和 Pd2Y4基态为Cs构型.最后计算了团簇的能级分布和最 高占据轨道与最低空轨道之间的能级间隙,分析了团簇的化学活性.
关键词:
Pd-Y团簇
有效原子实势
密度泛函 相似文献
76.
A detailed analysis of three-dimensional vector holograms is presented which were recorded in a photoreactive polymer dissolved
liquid crystal. The diffraction properties of resultant periodic anisotropic structures were investigated. Experimental observations
confirmed that the diffraction efficiencies of the structures varied with slight changes of the grating pitch, and also that
they strongly depended on the incident angle of the probe beam. These diffraction properties were explained by the finite-difference
time-domain optical simulations. 相似文献
77.
ZHANG Changwen LI Hua DONG Jianmin WANG Yongjuan PAN Fengchun ZHANG Jian GUO Yongquan & LI Wei . School of Physics Microelectronics Shandong University Jinan China . Institute of Functional Materials Central Iron Steel Research Institute Beijing China 《中国科学G辑(英文版)》2005,48(3)
1 Introduction The rare-earth transition-metal intermetallic compounds have been widely investi-gated for many years, among them the Sm-Co series compounds with 1:5 and 2:17 crys-tal structures. These compounds have been used as sintered and bonded permanent magnets since the 1960s[1,2]. Interest recently has been focused on the TbCu7-type struc-ture Sm-Co intermetallic compounds with a strong uniaxial magnetocrytalline anisot-ropy and a low temperature coefficient (β = ?0.11%)[3―6] due t… 相似文献
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The modified analytic embedded atom model (EAM) potentials considering farther neighbor atoms are improved for the noble metals (Ag, Au, Pt, Pd, Rh) and Cu. We not only adopt an end processing function and an enhanced smooth continuous condition for the pair potential, but also adjust the model parameters of multi-body potential by fitting a cohesive energy, a mono-vacancy formation energy, the Rose equation curve for the cohesive energy as a function of lattice parameter, a structure energy difference, elastic parameters and an equilibrium condition of crystal. The calculation results of structure energy differences misfit the experiment data for the noble metals and Cu in the unimproved EAM, because anyone of these differences have not been considered in the calculation of its model parameters. After the modification, the model showed better simulation results for the noble metals and Cu. 相似文献