Density functional theory study of MgnNi2 （n=1-6） clusters

The geometries of Mg n Ni 2(n = 1-6) clusters are studied by using the hybrid density functional theory(B3LYP) with LANL2DZ basis sets.For the ground-state structures of Mg n Ni 2 clusters,the stabilities and the electronic properties are investigated.The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms.The average binding energies have a growing tendency while the energy gaps have a declining tendency.In addition,the ionization energies exhibit an odd-even oscillation feature.We also conclude that n = 3,5 are the magic numbers of the Mg n Ni 2 clusters.The Mg 3 Ni 2 and Mg 5 Ni 2 clusters are more stable than neighbouring clusters,and the Mg 4 Ni 2 cluster exhibits a higher chemical activity.     

超声速边界层/混合层组合流动的稳定性分析

利用可压缩线性稳定性理论研究了超声速混合层考虑壁面影响流动时的失稳特性. 基本流场选取了具有不同速度特征的2 股均匀来流,进入存在上下壁面的流道中. 混合层与边界层的距离为1~3 个边界层厚度,其中壁面取为绝热壁. 分析了该流动在超声速情况下的稳定性特征,同时还讨论了不同波角下的三维扰动波的演化特点,并与二维扰动波进行了比较和分析. 研究结果表明,在此流动情况下,边界层流动和混合层流动的稳定性特征同时存在,并互有影响,其流动稳定性特征既有别于单纯的平板边界层,也有别于单纯的平面混合层,呈现出了新的稳定性特征.      

Density functional study of Agn-1Y (n=2-10) clusters

Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-1Y (n=2-10) clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Ag_n and Ag_n-1Y (n=2-10) clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Ag_n clusters are greatly changed. In addition, the thermodynamic stabilities of the Ag_n clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-1Y clusters are still improved compared with that of the three-dimensional Ag_n clusters.     

Spoof surface plasmon-based bandpass filter with extremely wide upper stopband

We investigate the guiding modes of spoof surface plasmon polaritons(SPPs) on a symmetric ultra-thin plasmonic structure. From the analysis, we deduce the operating frequency region of the single-mode propagation. Based on this property, a spoof SPPs lowpass filter is then constituted in the microwave frequency. By introducing a transmission zero at the lower frequency band using a pair of stepped-impedance stubs, a wide passband filter is further realized. The proposed filter is fed by a transducer composed of a microstrip line with a flaring ground. The simulated results show that the presented filter has an extremely wide upper stopband in addition to excellent passband filtering characteristics such as low loss, wide band, and high square ratio. A prototype passband filter is also fabricated to validate the predicted performances.The proposed spoof-SPPs filter is believed to be very promising for other surface waveguide components in microwave and terahertz bands.     

Mg-Al-N三元团簇的密度泛函理论研究

运用杂化密度泛函方法B3LYP在6-311+G^*计算水平上研究Mg_xAl_yN(x,y=1-5)团簇的结构.对Mg_xAl_yN团簇最低能量结构的稳定性和电子特性进行研究.结果表明,Mg_xAl_yN(x+y≤4)团簇的构型主要是平面结构.Mg_xAl_yN团簇的最低能量结构主要是由Al_nN或Mg_x-1Al_y+1N的构型演变而来.Mg_xAl_yN团簇离解成原子或者较小团簇是相对稳定的.和相邻团簇相比,MgAl₃N和Mg₃Al₃N拥有较高的稳定性.随着团簇尺寸的增加,Mg_xAl_yN团簇同时表现出共价键,离子键和金属键的特点.另外,随着团簇尺寸的增加,团簇的垂直电离势和电子亲合能呈现小的震荡,但并没发现整体的变化规律.     

Density functional theory study of MgnNi2 (n=1-6) clusters

The geometries of Mg_nNi₂ (n=1-6) clusters are studied by using the hybrid density functional theory (B3LYP) with LANL2DZ basis sets. For the ground-state structures of Mg_nNi₂ clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd-even oscillation feature. We also conclude that n=3, 5 are the magic numbers of the Mg_nNi₂ clusters. The Mg₃ Ni₂ and Mg₅Ni₂ clusters are more stable than neighbouring clusters, and the Mg₄Ni₂ cluster exhibits a higher chemical activity.     

超声速边界层/混合层组合流动的稳定性分析简

利用可压缩线性稳定性理论研究了超声速混合层考虑壁面影响流动时的失稳特性. 基本流场选取了具有不同速度特征的2 股均匀来流,进入存在上下壁面的流道中. 混合层与边界层的距离为1~3 个边界层厚度,其中壁面取为绝热壁. 分析了该流动在超声速情况下的稳定性特征,同时还讨论了不同波角下的三维扰动波的演化特点,并与二维扰动波进行了比较和分析. 研究结果表明,在此流动情况下,边界层流动和混合层流动的稳定性特征同时存在,并互有影响,其流动稳定性特征既有别于单纯的平板边界层,也有别于单纯的平面混合层,呈现出了新的稳定性特征.