| 第一性原理模拟氢气分子在氧化硅团簇上的吸附 |
| |
| 引用本文： | 智丽丽,李艳青,陈惠敏. 第一性原理模拟氢气分子在氧化硅团簇上的吸附[J]. 分子科学学报, 2010, 26(3) |
| |
| 作者姓名： | 智丽丽 李艳青 陈惠敏 |
| |
| 作者单位： | 1. 伊梨师范学院新疆凝聚态相变与微结构实验室,新疆伊宁835000;新疆昌吉学院物理系,新疆昌吉831100
2. 新疆昌吉学院物理系,新疆昌吉,831100 |
| |
| 基金项目： | 新疆凝聚态相变与微结构实验室开放课题资助项目 |
| |
| 摘 要： | 基于密度泛函理论,采用广义梯度近似(GGA)分析了H2分子吸附在氧化硅团簇上的几何结构、电子性质以及吸附能.结果发现:H2分子与Si3O4团簇相互作用时,H2分子被分解,游离的H原子优先吸附在末端Si原子上,表明Si3O4团簇体系对氢气的存储主要依赖于末端存在悬挂键的Si原子,接着H2分子才以分子的形式以较小吸附能吸附在Si3O4H4团簇上.氢气分子主要引起与其邻近的原子电荷的重新分布.该团簇体系的红外、拉曼光谱图有效地鉴定了H2分子的吸附状态,为理论上确定团簇的稳定结构和实验上对观测结果的分析提供有力的途径.
|
| 关 键 词： | 密度泛函理论 氧化硅 团簇 |
First-principles simulations for the adsorption of hydrogen molecules on silicon oxide clusters |
| |
| ZHI Li-li,U Yan-qing,CHEN Hui-min. First-principles simulations for the adsorption of hydrogen molecules on silicon oxide clusters[J]. Journal of Molecular Science, 2010, 26(3) |
| |
| Authors: | ZHI Li-li U Yan-qing CHEN Hui-min |
| |
| Affiliation: | ZHI Li-li,1,2,LI Yan-qing1,CHEN Hui-min2(1.Xinjiang Laboratory of Phase Transitions and Microstruturos of Condensed Matters,Yili Normal University,Yining 835000,China,2.Department of Physics,Changji College,Changji 831100,China) |
| |
| Abstract: | Equilibrium geometries,electronic properties and adsorption energies of hydrogen molecules on the Si3O4 cluster have been investigated using density functional theory with a generalized gradient approximation for exchange-correlation functional.It shows that the hydrogen molecule preferably dissociates and all H atoms bind to the Si atom at the end site.The results indicate that the storage of hydrogen on silicon oxide mainly dependents on the Si atoms with dangling bonds,then the H2 remains molecule adsorb... |
| |
| Keywords: | density functional theory silicon oxide cluster |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
