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Activation of Hydrogen Iodide on Silver tetramers: Role of Confinement
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-05-24 , DOI: 10.1016/j.cplett.2018.05.059
Sabyasachi Patra , Arunasis Bhattacharyya , Chiranjib Majumder

We report the H-I bond activation on free and confined silver tetramer clusters using the first principles approach. The objective of this study is to underscore the effect of confinement on the chemical reactivity of Ag4. All calculations were carried out under the density functional theory formalism using both atomic and plane wave basis sets. We have used armchair carbon nanotube as a model system for confinement. The results show that the interaction energy is increased inside nanotube, leading to enhanced bond streching. The origin of such effect has been demonstrated using molecular orbital theory and electronic density of state analysis.



中文翻译:

碘化氢在银四聚体上的活化:限制作用

我们使用第一原理方法报告了在自由和约束银四聚体簇上的HI键活化。这项研究的目的是强调限制对Ag 4的化学反应性的影响。所有计算都是在密度泛函理论形式主义下使用原子波和平面波基集进行的。我们已经使用扶手椅碳纳米管作为约束模型系统。结果表明,纳米管内部的相互作用能增加,从而导致键合拉伸增强。使用分子轨道理论和状态分析的电子密度已经证明了这种效应的起源。

更新日期:2018-05-24
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