...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Japanese journal of applied physics >Effects of Cluster Size on Platinum-Oxygen Bonds Formation in Small Platinum Clusters
【24h】

Effects of Cluster Size on Platinum-Oxygen Bonds Formation in Small Platinum Clusters

机译：簇尺寸对小型铂簇中铂-氧键形成的影响

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

We present the results of density functional theory calculation in oxygen dissociative adsorption process on two types of isolated platinum (Pt) clusters; Pt_4 and Pt_(10), by taking into account the effect of cluster reconstruction. The strength of Pt-Pt bonds in the clusters is mainly defined by d-d hybridization and interstitial bonding orbitals (IBO). Oxygen that adsorbed on the clusters is weakening the IBO and thus inducing geometry reconstruction as occurred in Pt_(10) cluster. However, cluster that could undergo structural deformation is found to promote oxygen dissociation with no energy barrier. The details show that maintaining well-balanced of attractive and repulsive (Hellmann-Feynman) forces between atoms is considered to be the main key to avoid any considerable rise of energy barrier. Furthermore, a modest energy barrier that gained in Pt_4 cluster is presumed to be originate from inequality of intramolecular forces between atoms.
机译：我们提出了氧离解吸附过程中两种类型的孤立铂（Pt）团簇的密度泛函理论计算的结果。 Pt_4和Pt_（10），考虑到聚类重建的影响。簇中Pt-Pt键的强度主要由d-d杂交和间隙键合轨道（IBO）定义。吸附在团簇上的氧气削弱了IBO，从而诱导了Pt_（10）团簇中发生的几何形状重构。然而，发现可能经历结构变形的团簇可促进氧离解而没有能垒。详细信息表明，保持原子之间的吸引力和排斥力（Hellmann-Feynman）保持良好平衡是避免任何明显的能垒上升的主要关键。此外，推测在Pt_4团簇中获得的适度的能垒源自原子之间的分子内力的不等式。

著录项

  • 来源
    《Japanese journal of applied physics》 |2012年第3issue1期|p.035002.1-035002.8|共8页
  • 作者

    Ferensa Oemry; Allan Abraham B. Padama; Hirofumi Kishi; Shinichi Kunikata; Hiroshi Nakanishi; Hideaki Kasai; Hiroyoshi Maekawa; Kazuo Osumi; Kaoru Sato;

  • 作者单位

    Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;

    Isuzu Advanced Engineering Center, Ltd., Fujisawa, Kanagawa 252-0881, Japan;

    Isuzu Advanced Engineering Center, Ltd., Fujisawa, Kanagawa 252-0881, Japan;

    Isuzu Advanced Engineering Center, Ltd., Fujisawa, Kanagawa 252-0881, Japan;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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