...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review >van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
【24h】

van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)

机译：Van der Waals校正了过渡金属表面上吸附过程的DFT模拟：Ni（111）上的Xe和石墨烯

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the density functional theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the case of the interaction of Xe and graphene with a transition-metal surface, namely, Ni(111). In general, the adsorption of rare-gas atoms on metal surfaces is important because it is prototypical for physisorption processes. Moreover, the interaction of graphene with Ni(111) is of great interest for practical applications, for instance concerning the efficient and large-scale production of high-quality graphene; from a theoretical point of view, it is particularly challenging, since it can be described by a delicate interplay between chemisorption and physisorption processes. The first-principles simulation of transition metals requires particular care also because they can be viewed as intermediate systems between simple metals and insulating crystals. Even in these cases the method performs well as demonstrated by comparing our results with available experimental data and other theoretical investigations. We confirm that the rare-gas Xe atom is preferentially adsorbed on the top-site configuration on the Ni(111) surface too. Our approach, based on the use of the maximally localized Wannier functions, also allow us to well characterize the bonds between graphene and Ni(111).
机译：最近开发的DFT / vdW-WF2s1方法在密度泛函理论中包括了范德华相互作用，并通过考虑金属屏蔽效应描述了金属表面上的吸附过程，适用于Xe与石墨烯相互作用的情况具有过渡金属表面，即Ni（111）。通常，稀有气体原子在金属表面的吸附很重要，因为它是物理吸附过程的典型代表。此外，石墨烯与Ni（111）的相互作用对于实际应用非常感兴趣，例如，涉及到高效，大规模生产高质量石墨烯的问题。从理论的角度来看，这特别具有挑战性，因为可以用化学吸附和物理吸附过程之间的微妙相互作用来描述它。过渡金属的第一性原理模拟也需要特别注意，因为它们可以被视为简单金属和绝缘晶体之间的中间系统。即使在这些情况下，通过将我们的结果与可用的实验数据和其他理论研究进行比较，该方法也能很好地完成实验。我们确认，稀有气体Xe原子也优先吸附在Ni（111）表面的顶部位置构型上。基于最大局部Wannier函数的使用，我们的方法还使我们能够很好地表征石墨烯与Ni（111）之间的键。

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