多孔硅的表面吸附性能的研究
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摘要
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SiHx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一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,NO-3.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.
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,NO-3.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.
引文
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[2]Kovalev D,Timoshenko V Y,Küzner N,et al.Strong ex-plo-sive Interaction of hydrogennated porous silicon withoxygen at cryogenic temperatures[J].Phy Rev Lett,2001,87(6):8301-8304.
[3]Gullis A G,Canham L T.Visible light emission due toquantum size effects in highly porous crystalline silicon[J].Nature,1991,353:335-338.
[4]Mikulec F V,Kirland J D,Sailor M J.Explosive nano-crystalllne porous silicon and its use in atomic emissionspectroscopy[J].Adv Mater,2002,14(l):38-41.
[5]郁卫飞,黄辉,聂福德,等.纳米多孔硅复合材料爆炸反应的实验与理论研究[J].含能材料,2004,12:476-481.
[6]Clément D,Dienerl J,Grossl E,et al.Highly explosivenanosilicon-based composite materials[J].Phys StatusSolidi A,2005,202(8):1357-1364.
[7]Mikulec F V,Kirtland J D,Sailor M J.Explosive nano-crystalline porous silicon and its use in atomic emissionspectroscopy[J].Adv Mater,2002,14(1):38-41.
[8]黎学明,胡欣,黄辉,等.多孔硅/高氯酸钠复合材料合成与爆炸特性研究[J].含能材料,2008,16(6):727-730.
[9]纪新瑞.多孔硅粉含能材料的制备及性能研究[D].重庆:重庆大学,2006.26-27.
[10]Borghesi A,Sassella A,Pivac B,et al.Characterizationof porous silicon inhomogeneties by high spatial resolu-tion infrared spectroscopy[J].Solid State Commun,1993,87(1):1-4.
[11]John G C,Singh V A.Porous silicon:theoretical studies[J].Phys Reports,1995,263(2):93-151.