Base-Catalytic Properties of Solid Silicon Imidonitrides

机译：固体硅酰亚胺腈的基催化性质

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Structural models of silicon imidonitride (SiNII) solids are studied using density functional methods.The porous models have densities between 1.6 and 2.4 g/cm~3 with pore sizes between 4.5 A and 7.5A.The networks consist of Si-N and N-II bonds only,with N-II and N-II_2 groukps located at the internal surface.Calculated Raman spectra compare very well with experimental results.We observed proton transfer reactions from an inserted malonitrile molecule ot the SiNII-host during Car-Parrinello molecular dynamic simulations.The proton allinity 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：使用密度函数方法研究了硅酰亚胺腈（SINII）固体的结构模型。多孔模型在4.5a和7.5a之间具有孔径的1.6和2.4g / cm〜3之间的密度。网络由Si-N和N-组成仅II键，使用N-II和N-II_2 GROUKPS位于内表面。钙化拉曼光谱比较实验结果非常好。我们观察到从插入的丙二腈分子的质子转移反应在汽车 - 帕尔诺氏蛋白分子动态期间SINII-HOSIO模拟。通过对N-II和N-II_2基团的质子转移反应的能量增益来确认多孔硅酰亚胺结构的质子和。

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《Materials Research Society Symposium》|2002年||共6页
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Peter Kroll; Dirk Mertens;
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中图分类工程材料学;
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Base-Catalytic Properties of Solid Silicon Imidonitrides

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