Reduction of Dimerization Tendency Due to the Decrease in Hybridization Index by Inclusion of 4s and 4p Semicore States as Valence States in Mon (n=2-18) Clusters: A First-Principles Study

Owing to the unique structural, electronic, and physico-chemical properties, molybdenum clusters are expected to play an important role in future nanotechnologies. However, their ground states are still under debate. In this study, the crystal structure analysis by particle swarm optimization (CALYPSO) approach is used for the global minimum search, which is followed by first-principles calculations, to detect an obvious dimerization tendency in Mo\begin{document}$ _n $\end{document} (\begin{document}$ n $\end{document} = 2\begin{document}$ - $\end{document}18) clusters when the 4s and 4p semicore states are not regarded as the valence states. Further, the clusters with even number of atoms are usually magic clusters with high stability. However, after including the 4s and 4p electrons as valence electrons, the dimerization tendency exhibits a drastic reduction because the average hybridization indices \begin{document}$ H_{ \rm{sp}} $\end{document}, \begin{document}$ H_{ \rm{sd}} $\end{document}, and \begin{document}$ H_{ \rm{pd}} $\end{document} are reduced significantly. Overall, this work reports new ground states of Mo\begin{document}$ _n $\end{document} (\begin{document}$ n $\end{document} = 11, 14, 15) clusters and proves that semicore states are essential for Mo\begin{document}$ _n $\end{document}     

纳米碳管/铝基复合材料的制备及摩擦磨损性能研究

利用粉末冶金法制备纳米碳管/铝基复合材料,研究不同纳米碳管含量对复合材料硬度和稳态摩擦磨损行为的影响,采用扫描电子显微镜观察复合材料的磨损表面形貌,并对其磨损机制进行探讨.结果表明:随着纳米碳管质量分数的增加,复合材料的硬度呈现先增大而后减小的趋势,含质量分数为2%的纳米碳管复合材料硬度比铝增加约80%;复合材料的摩擦系数逐渐降低,磨损率先减小而后增大;含质量分数为1%的纳米碳管复合材料磨损机制为磨粒磨损和粘着磨损,而含质量分数为2%的纳米碳管复合材料以剥层磨损和疲劳磨损为主.     

联邦滤波在飞机组合导航中的应用

研究了中等精度捷联惯导系统(SINS),大气数据系统(ADS)和塔康系统(TACAN)构成的机载组合导航系统.在分析SINS、ADS、TACAN各自特点的基础上,提出了SISN/ADS/TACAN组合导航系统的联邦滤波方案,并建立了相应的组合导航系统的数学模型.以一条典型的飞行轨迹进行了全航线的仿真研究,仿真结果为:基于联邦滤波的SINS/ADS/TACAN组合导航系统的位置精度约为70 m(CEP),速度精度约为0.75 m/s(1),航向精度为约为 (1)和姿态精度约为 (1),由此可见基于联邦滤波的SINS/ADS/TACAN组合导航系统可以充分利用各机载导航子系统信息,满足飞机导航定位的精度要求.     

Multiple mixed states of nodal solutions for nonlinear Schrödinger systems

In this paper we develop a general critical point theory to deal with existence and locations of multiple critical points produced by minimax methods in relation to multiple invariant sets of the associated gradient flow. The motivation is to study non-trivial nodal solutions with each component sign-changing for a class of nonlinear Schrödinger systems which arise from Bose–Einstein condensates theory. Our general method allows us to obtain infinitely many mixed states of nodal solutions for the repulsive case.     

预制层溅射气压对CIGS薄膜结构及器件的影响

研究了金属预制层制备过程中溅射气压对Cu(In_1-xGa_x)Se₂(CIGS)薄膜及电池器件性能的影响.通过调节溅射气压改变预制层的结晶状态及疏松度与粗糙度,在合适的预制层结构下,活性硒化热处理过程中,可使Ga有效地掺入到薄膜中形成优质的CIGS固溶体.高溅射气压会使预制层过于致密,呈现非晶态趋势.经活性硒化热处理后,CIGS薄膜容易产生CIS与CGS"两相分离"现象,从而导致CIGS薄膜太阳电池的开路电压和填充因子降低,电池转换效率由10.03%降低到5.02%.     

热裂解活化硒对CIGS太阳电池开路电压的影响

考察了通过自主研发的高温热裂解辅助硒化装置所产生的高活性硒对CIGS薄膜结构和器件性能的影响.通过调节高温裂解系统的温度可以有效调节不同的硒活性.研究发现, 第一台阶HC-Se气氛可以提高CIGS薄膜表面的Ga含量, 使得CIGS薄膜内的Ga分布更加平缓, 进而提高CIGS薄膜表面禁带宽度.而且HC-Se气氛可以消除CIGS"两相分离"现象.两种因素的共同作用使得CIGS薄膜太阳电池的开路电压提高了34.6%.电池转换效率从6.02%提升至8.76%, 增长了45.5%.     

有限元计算中疏密网格过渡方法研究

工程计算中出于节省计算量的目的,往往需要在一个有限元模型中布置粗细不同的网格。为保证计算结果的准确性,必须保证网格突变情况下的位移协调问题。本文工作之一是在强天驰界面过渡单元的基础上,引入虚拟节点和子单元,在子单元中应用节理元思想,提出了基于最小势能原理的弹簧节理单元法。简化了积分运算,避免了精度要求极高的坐标转换,从而提高了方法的精度和实用性;二是提出了基于位移约束的主从自由度法,简便实用,只需简单的矩阵运算即可实现。两种方法均实现了不同尺寸网格间位移的协调性和刚度的匹配,从而使之满足有限元收敛准则,且生成的刚度阵具有对称性及带状性。算例证明两种方法精度良好,并可方便地应用于求解大规模工程问题。     

Patterned solutions of a homogenous diffusive predator-prey system of Holling type-III

Acta Mathematicae Applicatae Sinica, English Series - In this paper, a diffusive predator-prey system of Holling type functional III is considered. For one hand, we considered the possibility of...     

新型配合物Zn(p-FBA)2(phen)(H2O)的合成及其晶体结构

以醋酸锌、对氟苯甲酸(p-FBA)和邻菲啰啉(phen)为原料,在33%甲醇中通过水热反应合成了新型的单核锌(Ⅱ)配合物Zn(p-FBA)2(phen)(H2O)(1),其结构经UV-Vis,IR,元素分析,热重分析和X-射线单晶衍射表征.1具有较好的热稳定性.1属于三斜晶系,P-1空间群,晶胞参数α=7.893(7)...