| 多孔硅的表面状态和吸附性能的研究 |
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| 引用本文： | 施琼玲,魏锡文,李燕飞,黎学明. 多孔硅的表面状态和吸附性能的研究[J]. 计算机与应用化学, 2007, 24(2): 141-144 |
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| 作者姓名： | 施琼玲 魏锡文 李燕飞 黎学明 |
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| 作者单位： | 重庆大学化学化工学院,重庆,400044 |
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| 基金项目： | 国家自然科学基金委员会-中国工程物理研究院联合资助项目 |
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| 摘 要： | 用原子簇模型模拟纳米多孔硅表面及其吸附状态,并用量子化学方法计算了多孔硅表面与氢原子、氢分子、氧分子、硝酸根、二氧化硫的吸附,计算主要采用HFR方法,基组为6-31G(d)。结果表明除氢分子外,表面硅原子与吸附物质之间均产生明显的相互成键作用,在多孔硅表面生成更多活性的物质,改变了多孔硅表面状态,产生新的性能,从而可广泛用于含能材料的领域。
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| 关 键 词： | 多孔硅 表面状态 吸附 含能材料 从头计算 |
| 文章编号： | 1001-4160（2007）02-141-144 |
| 修稿时间： | 2006-09-152006-10-28 |
The surface state and adsorption property of porous silicon |
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| Shi Qiongling,Wei Xiwen,Li Yanfei,Li Xueming. The surface state and adsorption property of porous silicon[J]. Computers and Applied Chemistry, 2007, 24(2): 141-144 |
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| Authors: | Shi Qiongling Wei Xiwen Li Yanfei Li Xueming |
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| Affiliation: | Department of Chemistry, Chongqing University, Chongqing, 400044, China |
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| Abstract: | The surface state and adsorption of porous silicon are studied by atomic clusters.It is calculated to adsorb for H,H_2,O_2, NO_3~-,SO_2 on the surface of porous silicon with Quantum Chemistry method,here we use HF method and 6-31G(d)basis set level. Except H_2,adsorption show chemical bonding effect between Si atoms of surface and the adsorbed substance,and create more active substance on the surface of porous silicon,change the surface state of porous silicon,make the porous silicon obtaining new capability. so it has wider use in the field of energetic material. |
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| Keywords: | porous silicon surface condition adsorption energetic material ab initio |
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