【摘 要】
:
The geometries, electronic states, vibrational spectra and thermodynamic properties for (HAINH)n clusters with n=1-15 have been investigated using the ab initio
【机 构】
:
Department of Chemistry
【基金项目】
:
教育部高校骨干教师资助计划;国家自然科学基金
论文部分内容阅读
The geometries, electronic states, vibrational spectra and thermodynamic properties for (HAINH)n clusters with n=1-15 have been investigated using the ab initio DFT/B3LYP method with basis sets 6-31G* and their ground state structures obtained. Comparison of the (HAINH)n with (AIN)n clusters shows that the skeletons of (HAINH)n consist of four-membered and six-membered rings made of AI-N bonds, and either Al or N atom forms four bonds in which three ones are AI-N bonds and the rest is AI-H or N-H bond.The number of AI-N bonds of (HAINH)n is equal to that of (AIN)n. The magic number regularity of (HAINH)n is n =2, 4,6, 8, etc., all of which are even numbers. ``
其他文献
A new kind of artificial abzyme MIP-3, which contains N-phenyl benzonic amide group and “nanochannel” formed by embedded ZnO nano materials, and is imprinted
The explosive seismic sounding profile across the transition zone from the west Kunlun Mts. to the Tarim Basin revealed the complex deep structure formed by con
高增益、短波长自由电子激光器需要发射度低、峰值电流高的短脉冲电子束流. 采用发射度补偿技术,设计了一台S波段、一个半腔体的光阴极微波电子枪以用于建议中的SDUV-FEL装置.
The N beam-mediated distant molecular hybridization between Ginkgo biloba I and watermelon was studied. The results showed that the ester gene of Ginkgo biloba
研究了北京谱仪(BES)Ⅱ带电径迹测量误差矩阵的修正,使运动学拟合TELESIS方法在BESⅡ物理数据分析中得到应用. 1) 在BESⅡ数据重建程序中,加入了适当的MDC重建单丝分辨率(250μ
给出了对应于A(1)n-1面模型的玻尔兹曼权的L矩阵及Felder An系列椭圆量子群的极小表示(所有矩阵元均为c数)的系数代数. 这个代数满足杨-Baxter方程. 同时,对此代数还给出了一
One class of generalized Ginzburg-Landau equation is studied and the existence of almost periodic solution of the equation is proven when f( t, x) is an almost
利用Q色八重态产生机制,计算并讨论了色八重态对高能π-p碰撞过程的贡献. 发现,在大PT时,色八重态的贡献不可忽略,甚至超过色单态的贡献. 计算结果与未来实验比较,可以检验色八重
用改进的格点哈密顿量和截断本征方程法计算2+1维QCD真空波函数,结果显示出良好的标度行为.
Let an n≥1 be a sequence of conplex numbers such that Considering the generalized complex valued Rademacher series and its level sets Ea = x∈0,1: R(x) = a ( a