Silane photoabsorption spectra mear the Si 2p thresholds：the geometry of Si 2p excited SiH4

Based on the multiple-scattering self-consistent-field method, we have studied the photoabsorption spectra near the Si 2p thresholds of silane. According to our calculations, the clear assignments of the inner-shell photoabsorption spectra are provided. In comparison with the high-resolution experimental spectra, the geometric structure of the Si 2p-excited SiH_{4}^{**} is recommended to be of a C_{2v} symmetry. More specifically, the Si 2p-excited SiH_{4}^{**} have two bond lengths of 2.50 a.u. and another two bond lengths of 2.77 a.u., and the corresponding two bond angles are 104.0° and 112.5° respectively.     

利用扫描电镜和原子力显微镜测量纳米微孔阳极氧化铝膜

利用多孔型阳极氧化铝膜（PAA）制备纳米材料是近年来研究的热点之,对PAA的形貌进行准确的表征具有重要的意义,文章首先分析了传统扫描电镜（SEM）观测方法中镀膜工艺对样品和测量结果的影响,并提出了对镀膜过渡区进行观测的方案,然后着重研究了利用原子力显微镜（AFM）对PAA进行无损测量的方法,比较了不同测量模式下的测量结果,并利用Reiss模型对“针尖-样品卷积效应”进行了有效的修正,文章的研究结果不仅适用于多孔型阳极氧化铝膜这一研究领域,对于纳米多孔材料的测量也有普遍的参考价值。     

Determination of the Geometric Structure of Core Excited Silane Based on Photoabsorption Spectra Near the Si 2p Edges

The photoabsorption spectra near the Si 2p edges of SiH4 have been studied based on the multiple-scattering selfconsistent-field method.Our theoretical calculations provide clear assignments of the inner-shell photoabsorption spectra.In comparison with high-resolution experimental spectra,the geometric structure of the Si 2p excited SiH4^** is recommended as C2v symmetry.     

HCP分子异构化过程的电子基态势能面:对密度泛函理论计算的检验

密度泛函理论提供了一种能处理较大团簇体系且计算量合适的方法. 采用密度泛函近似方法计算得到HCP分子势能面. HCP的基态势能面涉及其整个异构化过程. 将密度泛函计算的势能面与“精确”的势能面（根据实验振动谱拟合的势能面和计算量巨大的高精度量化计算的势能面）进行了比较. 结果表明,密度泛函计算HCP势能面的精度在0.1 eV以内.