Ali S, Myasnichenko V S, Neyts E C
Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium.
Phys Chem Chem Phys. 2016 Jan 14;18(2):792-800. doi: 10.1039/c5cp06153a. Epub 2015 Dec 2.
Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size- and temperature-dependent surface processes on gold nanoclusters.
金纳米簇的性质表现出独特的尺寸依赖性。在本论文中，我们采用反应分子动力学模拟来计算二十面体、立方八面体、截角八面体和十面体金纳米簇的尺寸和温度依赖性表面能、应变能及原子位移。计算结果表明，在0 K时表面能随团簇尺寸增大而降低，但在较高温度下随尺寸增大而升高。计算得到的作为团簇尺寸函数的熔化曲线表明了吉布斯-汤姆逊效应。发现原子位移和应变强烈依赖于团簇尺寸，且二者均随团簇尺寸增大而增加。这些结果对于理解金纳米簇上尺寸和温度依赖性的表面过程具有重要意义。
