纳米金能源景观的计算探索
Computational Exploration of the Nanogold Energy Landscape
摘要：
我们使用密度泛函理论来量化金纳米团簇的有限尺寸和形状效应。我们专注于二十面体和立方八面体团簇的结合能作为键长的函数的计算。我们发现立方球形金团簇的13个原子的能量较低。对于55个原子，我们发现二十面体金团簇具有较低的结合能。我们还介绍了一个参数家庭的几何形状，二十面体和立方八面体集群之间的插值是参数化的角度变量。我们确定了13和55原子团簇的结合能对形状的依赖性作为角度变量的函数，最小值分别在立方八面体点和二十面体点。我们还计算了147个原子的金纳米团簇的结合能，结果表明二十面体团簇的结合能低于立方八面体团簇。我们还计算了结合能的$Au_{55}O_2$分子与可能的应用催化。
英文摘要：
We use density functional theory to quantify finite size and shape effects for gold nanoclusters. We concentrate on the computation of binding energy as a function of bond length for icosahedral and cuboctohedral clusters. We find that the cuboctoheral gold clusters have lower energy for 13 atoms. For 55 atoms we find that the icosahedral gold clusters have lower binding energy. We also introduce a one parameter family of geometries that interpolate between the icosahedral and cuboctohedral clusters that is parametrized by an angle variable. We determine the binding energy dependence on shape as a function of the angle variable for 13 and 55 atom clusters with a minimum at the cuboctohedral point and icosahedral point respectively. We also compute the binding energy for the 147 atom gold nanocluster and show that the binding energy of the icosahedral cluster is lower than the 147 atom cuboctohedral gold cluster. We also compute the binding energy of the $Au_{55}O_2$ molecule with possible applications to catalysis.
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