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首页> 外文期刊>The Journal of Chemical Physics >A systematic search for minimum structures of small gold clustersAu_n (n=2-20) and their electronic properties
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A systematic search for minimum structures of small gold clustersAu_n (n=2-20) and their electronic properties

机译：系统搜索小型金团簇的最小结构Au_n（n = 2-20）及其电子性质

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摘要

systematic search for global and energetically low-lying minimum structures of neutral goldclusters Au_n(n=2-20) is performed within a seeded genetic algorithm technique using densityfunctional theory together with a relativistic pseudopotential. Choosing the energetically lowestlying structures we obtain electronic properties by applying a larger basis set within anenergy-consistent relativistic small-core pseudopotential approach. The possibility of extrapolatingthese properties to the bulk limit for such small cluster sizes is discussed. In contrast to previouscalculations on cesium clusters [B. Assadollahzadeh et al., Phys. Rev. B 78, 245423 (2008)] we finda rather slow convergence of any of the properties toward the bulk limit. As a result, we cannotpredict the onset of metallic character with increasing cluster size, and much larger clusters need tobe considered to obtain any useful information about the bulk limit. Our calculated properties showa large odd-even cluster size oscillation in agreement, for example, with experimental ionizationpotentials and electron affinities. For the calculated polarizabilities we find a clear transition tolower values at Au_(14), the first cluster size where predicted global minimum clearly shows acompact three-dimensional (3D) structure. Hence, the measurement of cluster polarizabilities isideal to identify the 2D→ 3D transition at low temperatures for gold. Our genetic algorithmconfirms the pyramidal structure for Au_(20).
机译：在种子遗传算法技术中，使用密度泛函理论和相对论伪势，对中性金团簇Au_n（n = 2-20）的全局和低能量最低结构进行系统搜索。选择能量最低的结构，我们可以通过在能量一致的相对论小核pot势方法中应用更大的基集来获得电子特性。对于如此小的簇大小，讨论了将这些属性外推到体积极限的可能性。与先前对铯簇的计算相反[B. Assadollahzadeh等人，《物理学报》 Rev. B 78，245423（2008）]中，我们发现所有属性的收敛速度都相当缓慢，趋向于体积极限。结果，我们无法预测随着团簇尺寸增加而出现的金属特征，并且需要考虑更大的团簇以获得有关体积极限的任何有用信息。我们计算出的性质显示出大的奇偶簇尺寸振荡，例如与实验电离势和电子亲和力一致。对于计算出的极化率，我们发现向Au_（14）处的较低值有明显过渡，Au_（14）是第一个簇大小，其中预测的全局最小值清楚地显示了紧凑的三维（3D）结构。因此，簇极化率的测量是确定金在低温下从2D→3D跃迁的理想方法。我们的遗传算法确定了Au_（20）的金字塔结构。

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