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首页> 外文期刊>Applied Surface Science >Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(100)surface and evolution of atomic configurations
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Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(100)surface and evolution of atomic configurations

机译：Cu（100）表面上铜原子跳跃的扩散势垒从头算和原子构型的演化

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摘要

The self-diffusion dynamics of Cu adatoms on Cu(100) surface has been studied based on the calculation of the energy barriers for various hopping events using lattice-gas based approach and a modified model. To simplify the description of the interactions and the calculation of the energy barrier, a three-tier hierarchy of description of atomic configurations was conceived in which the active adatom and its nearest atoms were chosen to constitute basic configuration and taken as a whole to study many-body interactions of the atoms in various atomic configurations, whereas the impacts of the next nearest atoms on the diffusion of the active adatom were considered as multi-site interactions. Besides the simple hopping of single adatoms, the movements of dimers and trimers as the results of multiple hopping events have also been examined. Taking into account the hopping events of all adatoms, the stability of atomic configurations has been examined and the evolution of atomic configurations has also been analyzed.
机译：在使用晶格气基方法和改进模型计算各种跳跃事件的能垒的基础上，研究了Cu（100）表面上Cu原子的自扩散动力学。为了简化相互作用的描述和能垒的计算，构想了一个三层的原子构型描述层次，其中选择了活性原子及其最接近的原子构成基本构型，并作为一个整体研究了许多原子在各种原子构型中的原子间相互作用，而次近原子对活性吸附原子扩散的影响被认为是多位相互作用。除了单个原子的简单跳跃之外，还检查了由于多次跳跃事件而导致的二聚体和三聚体的运动。考虑到所有原子的跳跃事件，检查了原子构型的稳定性，并分析了原子构型的演变。

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  • 来源
    《Applied Surface Science》 |2011年第17期|p.7507-7515|共9页
  • 作者

    Wei Zhang; Jie Gan; Qian Li; Kun Gao; Jian Sun; Ning Xu; Zhifeng Ying; Jiada Wu;

  • 作者单位

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

    Department of Optical Science and Engineering, Fudan University, 220 Handan Road, Shanghai 200433, PR China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    self-diffusion dynamics; diffusion barrier; adatom hopping; atomic configuration evolution; ab initio calculation;

    机译：自扩散动力学;扩散势垒原子跳跃原子构型演变;从头算;

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