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首页> 外文会议>Symposium on Modeling and Numerical Simulation of Materials Behavior and Evolution, Apr 2-5, 2002, San Francisco, California >Base-Catalytic Properties of Solid Silicon Imidonitrides
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Base-Catalytic Properties of Solid Silicon Imidonitrides

机译：固态亚氨基氮化硅的碱催化性能

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摘要

Structural models of silicon imidonitride (SiNII) solids are studied using density funetional methods. The porous models have densities between 1.6 and 2.4 g/cm~3 with pore sizes between 4.5 A and 7.5 A. The networks consist of Si-N and N-II bonds only, with N-II and N-II_2 groups located at the internal surface. Calculated Hainan spectra compare very well with experimental results. We observed proton transfer reactions from an inserted mal-ononitrile molecule to t he SiNII-host during Car-Parrinello molecular dynamic simulations. I he proton affinity of porous silicon imidonitride structures is confirmed by an energy gain for the proton transfer reaction to both N-II and N-II_2 groups.
机译：使用密度泛函方法研究了亚氨基氮化硅（SiNII）固体的结构模型。多孔模型的密度在1.6和2.4 g / cm〜3之间，孔径在4.5 A和7.5 A之间。网络仅由Si-N和N-II键组成，N-II和N-II_2基团位于内部表面。计算得到的海南光谱与实验结果非常吻合。在Car-Parrinello分子动力学模拟过程中，我们观察到了从插入的丙二腈分子到SiNII宿主的质子转移反应。多孔质亚氨基氮化硅结构的质子亲和力通过质子转移到N-II和N-II_2基团的能量获得证实。

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