• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study
【24h】

Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study

机译：通过嵌入4d Pd来调节单分子锡的结构和电子性质以及化学活性：DFT研究

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We have thoroughly investigated the interaction of some gas molecules (CO, NO, N _(2) O and NH _(3) ) with Pd-decorated stanene nanosheets using density functional theory calculations. In this regard, we have considered three patterns for embedding Pd into the stanene monolayer, and then placed gas molecules on the Pd-decorated systems. Initially, we have optimized the structure of the Pd-decorated stanene to obtain its electronic properties. The charge density difference plot of the Pd-decorated system represents the accumulation of charge density on the adsorbed Pd atom. The adsorption energies, density of states, charge density differences and electronic band structures were analyzed in detail to fully exploit the gas sensing performance of Pd-decorated stanene systems. All the studied gas molecules form covalent bonds with the embedded Pd atom, which indicates the strong interaction between gas molecules and Pd-decorated stanene. The adsorption of gas molecules on pattern-III Pd-embedded stanene monolayers is more energetically favorable than that on the pattern-I and pattern-II ones. Besides, band structure calculations indicate changes in the electronic structure of the studied systems upon gas adsorption. Based on Mulliken charge analysis, the positive charge transfer occurred from the gas molecules to the Pd-decorated stanene systems. The results of this paper could provide a useful basis for materials scientists to design and modify novel sensing materials based on Pd-decorated stanene monolayers.
机译：我们已经使用密度泛函理论计算彻底研究了某些气体分子（CO，NO，N _（2）O和NH _（3））与装饰Pd的锡纳米片的相互作用。在这方面，我们考虑了三种将Pd嵌入单层锡的方法，然后将气体分子置于装饰Pd的系统上。最初，我们优化了装饰钯的锡的结构以获得其电子性能。 Pd装饰系统的电荷密度差图表示吸附的Pd原子上电荷密度的累积。详细分析了吸附能，态密度，电荷密度差和电子能带结构，以充分利用Pd修饰的锡系统的气敏性能。所有研究的气体分子都与嵌入的Pd原子形成共价键，这表明气体分子与装饰Pd的锡之间有很强的相互作用。气体分子在嵌有图案Pd的锡单层上的吸附在能量上比在图案I和图案II上更有利。此外，能带结构的计算表明了气体吸附后所研究系统的电子结构发生了变化。根据Mulliken电荷分析，正电荷从气体分子转移到装饰Pd的锡系统。本文的结果可为材料科学家设计和修饰基于Pd修饰的锡单分子膜的新型传感材料提供有用的基础。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号