通过量子化学的DFT方法，采用模型化学方法和Gaussion 03程序，计算了由不同数目硅原子组成的模型分别吸附某几种氢原子、氧原子、硝酸根的模型和多孔硅表面可能存在的SiH，类物质自由基或分子碎片的红外光谱进行了计算，考察了各模型吸附前后的电荷集居数和红外振动光谱，计算结果表明多孔硅表面吸附氢原子、氧原子以及硝酸根可以削弱相关Si—Si键，导致硅氢氧化合物出现，从而氧化或断裂生成Si--H或Si-O-类分子碎片而引起爆炸。
With the methods of model chemistry and DFT calculation, this paper calculates the model of different number of silicon atoms, which synchronously adsorbe some materials such as H,O,NO3^-. And it calculates the vibration frequency of SiHx. This paper analyses the factors of overlap population and FT-IR. The results show that it can cause an explosion for the porous silicon surface adsorption of H, O and nitrate can weaken the Si-Si bond, resulting in the emergence of silicon hydroxide, thus oxidation or rupture to generate Si-H or Si-O molecular fragments.
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