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首页> 外文期刊>The Journal of Chemical Physics >Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2N75
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Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2N75

机译：广泛研究2N75尺寸范围内的钠，铜和银簇

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The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2N75. A remarkable similarity is observed between the optimized geometric structures of alkali and noble metal clusters over all of the calculated cluster sizes N. The most stable structures are the same for the three different metal clusters for approximately half the cluster sizes N considered in this study. Even if the most stable structures are different, the same types of structures are obtained when the metastable structures are also considered. For all of the three different metal clusters, the cluster shapes change in the order of linear, planar, opened, and closed structures with increasing N. This structural-type transition leads to a deviation from the monotonic increase in the specific volume with N. A remarkable similarity is also observed for the N dependence of the cluster energy EN for the most stable geometric structures. The amplitude of this energy difference is larger in the two noble metal clusters than in the alkali metal cluster. This is attributed to the contribution of d electrons to the bonds. The magic number is explicitly defined with a new criterion in the framework of total energy calculations. In the case of NaN, a semiquantitative comparison between the experimental abundance spectra Knight et al., Phys. Rev. Lett. 52, 2141 1984 and the total energy calculations is carried out. The changing aspect of the Kohn–Sham eigenvalues from N =2 to N=75 is presented for the three different metal clusters. The feature of the bulk density of states already appears at N=75 for all of three clusters. With increasing N, the highest occupied molecular orbital HOMO-lowest unoccupied molecular orbital LUMO gap clearly exhibits an odd-even alternation and converges to 0. Although there is a similarity in the N dependence of the HOMO-LUMO gap between the three metal clusters, it is much stronger between the two noble metal clusters. The growth aspect of the d band below the Fermi level of the noble metal clusters with increasing N is presented. A good correspondence is observed in the d characteristic of the electronic states between the cluster composed of 75 atoms and the bulk metal. The similarities observed in the N dependence of the geometric structures and ENs originate from the similarity in that of the electronic structures.
机译：NaN，CuN和AgN金属团簇的几何结构和电子结构基于密度泛函理论在2N75的大范围团簇上进行了系统研究。在所有计算得出的簇尺寸N上，观察到的碱金属和贵金属簇的最佳几何结构之间存在着显着的相似性。对于本研究中考虑的大约一半簇尺寸N，三种不同金属簇的最稳定结构是相同的。即使最稳定的结构不同，当考虑亚稳结构时，也会获得相同类型的结构。对于所有三个不同的金属簇，簇形状按线性，平面，开放和闭合结构的顺序随着N的增加而变化。这种结构类型的转变导致单位体积随N的单调增加而偏离。对于最稳定的几何结构，对于簇能量EN的N依赖性也观察到了显着的相似性。在两个贵金属簇中，该能量差的幅度大于在碱金属簇中。这归因于d电子对键的贡献。在总能量计算框架中，使用新标准明确定义了幻数。在NaN的情况下，实验丰度光谱之间的半定量比较Knight等，Phys。牧师52，2141 1984进行总能量计算。对于三种不同的金属团簇，提出了Kohn-Sham特征值从N = 2到N = 75的变化。对于所有三个簇，状态的体密度的特征已经出现在N = 75。随着N的增加，最高占据的分子轨道HOMO-最低的未占据分子轨道LUMO间隙显然表现出奇偶交替并收敛为0。尽管三个金属簇之间的HOMO-LUMO间隙对N的依赖性相似，它在两个贵金属簇之间要强得多。提出了随着N的增加，d带在贵金属簇的费米能级以下的生长态。在由75个原子组成的团簇与大块金属之间的电子态d特性中观察到良好的对应关系。在几何结构和EN的N依赖关系中观察到的相似性源于电子结构的相似性。

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