ELECTRONIC-PROPERTIES OF METAL-CLUSTERS - SIZE EFFECTS
ELECTRONIC-PROPERTIES OF METAL-CLUSTERS - SIZE EFFECTS
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DOI：
10.1021/ic50215a027
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发表时间：
1981-01-01
影响因子：
4.6
通讯作者：
BAETZOLD, RC
中科院分区：
文献类型：
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作者：
BAETZOLD, RC
通过分子轨道计算，从模型金属簇的一些性质出发，考察了尺寸的影响。对Au， Ru， Rh和Pd的电子效应进行了检测，最多可达79个原子。在这个尺寸范围内，态的结合能和密度随着尺寸的变化而急剧变化。我们发现p轨道在这些团簇的成键中起着重要作用，其成键随团簇尺寸的增大而增大。这些团簇中的电荷分布由于较窄的表面能带而导致表面电子过剩。H2、C2和02分子在不同簇上的吸附能表现出很大的尺寸依赖性，这可能与簇的电子性质有关。在假设的簇Rh6 (CO) （x= 2,6,12,16）中加入配体，改变金属原子DOS以反映较小的裸金属簇的性质。
The effects of size are examined from some properties of model metal clusters by using molecular orbital calculations. Electronic effects were examined for a variety of clusters up to 79 atoms for Au, Ru, Rh, and Pd. In this size range, the binding energy and density of states change drastically with size. We find that p orbitals play a role in the bonding of these clusters, which increases with size. The charge distribution in these clusters results in excess surface electrons as a result of narrower surface bands. Adsorption energies of H2, C2, or 02 molecules on different clusters show a widely varying size dependence, which can be related to electronic properties of the cluster. Theaddition of ligands to a hypothetical cluster Rh6 (CO),(x= 2, 6, 12, 16) changes the metal atom DOS to reflect properties of a smaller bare metal cluster.