Modeling the pinning of Au and Ni clusters on graphite
Modeling the pinning of Au and Ni clusters on graphite
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DOI：
10.1103/physrevb.73.125429
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发表时间：
2006-03-01
影响因子：
3.7
通讯作者：
Palmer, RE
中科院分区：
文献类型：
--
作者：
Smith, R;Nock, C;Palmer, RE
通过分子动力学模拟研究了N=7-100的Au-N和Ni-N团簇在石墨上的钉扎，并将模拟结果与Ag团簇的实验结果和前人的工作进行了比较。从头计算的金属吸附原子和石墨表面上的二聚体的结合被用来参数化的模拟中使用的电位。簇通常投射到石墨表面，并确定钉扎首先发生时的能量值E-P。钉扎被证明发生时，表面缺陷，由集群相互作用，是第一次产生。模拟结果与实验确定的钉扎能阈值和表面团簇高度吻合较好。金簇被示出为比镍簇更紧凑的更平坦和更分散。
The pinning of size-selected Au-N and Ni-N clusters on graphite, for N=7-100, is investigated by means of molecular dynamics simulations and the results are compared to experiment and previous work with Ag clusters. Ab initio calculations of the binding of the metal adatom and dimers on a graphite surface are used to parametrize the potentials used in the simulations. The clusters are projected normally towards a graphite surface and the value of the energy at which pinning first occurs, E-P, is determined. Pinning is shown to occur when a surface defect, made by the cluster interaction, is first produced. The simulations give a good agreement with the experimentally determined pinning energy thresholds and the heights of the clusters on the surface. The gold clusters are shown to be flatter and more spread out than the nickel clusters which are more compact.