原子簇Fe3BP异构体稳定性的DFT研究

利用含相关能校正的DFT方法在B3LYP／Lard2dz水平下，对原子簇Fe3BP16种可能构型进行单重态下的全参数优化和频率计算，分析比较了优化结果的能量、结合能和过渡态．结果表明：原子簇Fe3BP有5种稳定异构体，具有立体构型的异构体1、2、3和4共存的可能性较大，其中异构体1最稳定，而平面结构的异构体5存在的可能性较小。     

Reconstruction of Temperature Field in 3-D, Absorbing, Emitting, and Anisotropically Scattering Medium

IntroductionRecently ,theinvestigation on numerical radiative heattransfer has been focused onthe reconstruction of temperatureprofile in target space according to its boundary heat fluxgained by detectors[1 8], whichis a kind of inverse problemofradiation. Among these investigation, Li HY[1 4]hasresearched on one-di mension or two-di mension rectangular ,spherical or cylindrical medium which is absorbing ,emitting , and isotropically scattering ; Liu LH[5,6]hasresearched on the semitranspar…     

Combined Density-based and Constraint-based Algorithm for Clustering

We propose a new clustering algorithm that assists the researchers to quickly and accurately analyze data. We call this algorithm Combined Density-based and Constraint-based Algorithm （CDC）. CDC consists of two phases. In the first phase, CDC employs the idea of density-based clustering algorithm to split the original data into a number of fragmented clusters. At the same time, CDC cuts off the noises and outliers. In the second phase, CDC employs the concept of K-means clustering algorithm to select a greater cluster to be the center. Then, the greater cluster merges some smaller clusters which satisfy some constraint rules.Due to the merged clusters around the center cluster, the clustering results show high accu racy. Moreover, CDC reduces the calculations and speeds up the clustering process. In this paper, the accuracy of CDC is evaluated and compared with those of K-means, hierarchical clustering, and the genetic clustering algorithm （GCA）proposed in 2004. Experimental results show that CDC has better performance.     

基于RAMP密度插值理论的拓扑优化准则法

在研究密度插值法理论和拓扑优化准则基础上,以结构整体柔度最小为目标,推导了基于RAMP插值理论的优化准则,并实现优化准则的迭代算法,二维算例说明了算法正确性、有效性。     

Theoretical studies of C36 encapsulated in zigzag single-wall carbon nanotubes

Discovery of carbon nanotubes (CNTs) has attracted considerable attention in the scientific community due to their unique structures and properties. Chemical doping can further modify the electrical properties of CNT. The empty space inside CNT provides t…     

环丙烷在铜表面解离吸附过程的理论研究

采用密度泛函理论研究了吸附在铜表面的环丙烷的解离吸附过程.环丙烷在大约10eV能量的照射下被激发到第一激发态,处于激发态的分子与铜表面相互作用,电子从铜表面向环丙烷转移使环丙烷的碳碳键活化.根据对各种可能中间态的能量分析,提出了环丙烷在铜表面解离吸附的可能路线,计算的结果证实最稳定的吸附物种是含两个铜原子的五元环化合物.     

关于齐次马氏信源二元函数的一类偏差定理

利用任意信源相对熵密度偏差的概念，使用分析的方法研究了齐次马氏信源的一类强偏差定理，得出了一个二元函数的一类强偏差定理和几个极限性质．     

参数椭球的准等位条件

对参数椭球的等位性进行了深入研究.结果表明,参数椭球的准等位条件是成立的,但参数椭球的等位条件是不成立的:在等位条件下,参数椭球的密度分布必将呈现纬向分布状态.这样就将不久前提出的“参数椭球”与“纬向密度”联系在了一起,使得水准椭球的纬向密度成为一种数学必然,为研究地球的纬向密度及纬向密度异常找到了充分的理由.     

负能谱系统的稳定性

建立了正、负能谱系统稳定性判据间的互补对应关系,在此基础上结合白矮星的自由能密度函数的具体形式,分析了白矮星(或一般负能谱)系统的稳定性.     

四元环芳香体系N2S2的量子化学计算研究

在UB3L YP／6-311 G(d，P)、UB3L YP／6-311 G(3df，2p)、UB3L YP／AUG-CC-PVTZ，UQCISD／6-311 G(d，p)水平优化得到了N2S2单、三重态的平衡几何构型，发现单重态N2S2为能量最低的稳定分子。用优化的最稳定单重态N2S2结构在UB3L YP／6-311 G(d，p)／／UB3L YP／6-311 G(d，P)，UB3L YP／6-311 G(3df，2p)／／UB3L YP／6-311 G(3df，2p)计算同键反应芳香性稳定化能(HASE)。用基团加和法(group increment approach)在UB3L YP／6-311 G(d，P)／／UB3L YP／6-311 G(d，P)和UB3L YP／6-311 G(3df，2p)／／UB3L YP／6-311 G(3df，2p)水平计算磁化率增量(A)，计算结果表明N2S2分子的键长发生了平均化。同键反应芳香性稳定化能和磁化率增量均为负值．表明N2S2具有芳香性．实现了N2S2分子芳香性的几何、能量和磁性的判定．