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Simulation of the growth of metal nanoclusters on the MgO(100) surface

机译：MgO（100）表面金属纳米团簇生长的模拟

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摘要

The growth of Pd, Pt, and Ag clusters on the MgO(001) substrate is simulated with the aim to determine particle shape and structural characteristics in relation with data issued from atom-by-atom growth experiments in UHV conditions. Metal-metal interactions are modeled by a second-moment approximation tight-binding potential, while metal-oxide interactions are modeled by an analytic function fitted to first-principles calculations. The cluster growth is simulated with molecular dynamics and followed up to a cluster size of 400 atoms. We show that while at typical experimental temperatures the smallest clusters are melted, the attachment of subsequent adatoms leads to cluster crystallization. Upon crystallization the particles adopt the low-energy structure corresponding to the crystallization size. This latter determines to a large extent the final form of large clusters issued from atom-by-atom growth. Within such a scenario, experimentally observed larger Pd and Pt particles in (001) epitaxy with the substrate may result from kinetic blocking, while the equilibrium shape of large clusters, with metal (111) facet in contact with the oxide substrate, may be unreachable at typical experimental temperatures.
机译：模拟了MgO（001）衬底上Pd，Pt和Ag团簇的生长，目的是根据超高压条件下逐个原子的生长实验发出的数据来确定颗粒的形状和结构特征。金属-金属相互作用是通过第二矩近似紧密结合势来建模的，而金属-氧化物相互作用是通过适合第一原理计算的解析函数来建模的。用分子动力学模拟团簇的生长，随后达到400个原子的团簇大小。我们表明，虽然在典型的实验温度下最小的团簇被熔化，但随后的原子的附着导致团簇结晶。结晶时，颗粒采用对应于结晶尺寸的低能结构。后者在很大程度上决定了逐个原子生长所产生的大簇的最终形式。在这种情况下，在实验中观察到的（001）外延与基体中较大的Pd和Pt颗粒可能是由动力学阻断导致的，而金属（111）面与氧化物基体接触的大簇的平衡形状可能无法达到在典型的实验温度下

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