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。
The surface state and adsorption of porous silicon are studied by atomic clusters. It is calculated to adsorb for H, H2, 02, NO3 , SO2 on the surface of porous silicon with Quantum Chemistry method,here we use HF method and 6 -31G（d） basis set level. Except H2, adsorption show chemical bonding effect between Si atoms of surface and theadsorbed 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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第2期141-144,共4页
Computers and Applied Chemistry
基金
国家自然科学基金
中国工程物理研究院联合基金(10476035)
关键词
多孔硅
表面状态
吸附
含能材料
从头计算
porous silicon, surface condition, adsorption, energetic material, ab initio
